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100-21-0

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Basic Information
CAS No.: 100-21-0
Name: Terephthalic acid
Molecular Structure:
Molecular Structure of 100-21-0 (Terephthalic acid)
Formula: C8H6O4
Molecular Weight: 166.14
Synonyms: Terephthalicacid (7CI,8CI);1,4-Dicarboxybenzene;4-Carboxybenzoic acid;Amoco TA 33;NSC36973;QTA;TA 33LP;WR 16262;p-Benzenedicarboxylic acid;p-Carboxybenzoic acid;p-Dicarboxybenzene;p-Phthalic acid;PTA;1,4-Benzenedicarboxylic acid;
EINECS: 262-050-1
Density: 1.51 g/cm3
Melting Point: 300 °C
Boiling Point: 392.4 °C at 760 mmHg
Flash Point: 260°C
Solubility: slightly soluble in water (0,017 g/L at 25°C)
Appearance: white powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information:
PSA: 74.60000
LogP: 1.08300
Related products
Synthetic route
106-42-3

para-xylene

100-21-0

terephthalic acid

Conditions
ConditionsYield
With ammonium acetate; water; hydrogen bromide; oxygen; manganese(II) acetate; cobalt(II) diacetate tetrahydrate; 1-n-butyl-3-methylimidazolim bromide; acetic acid at 200℃; under 30753.1 Torr; for 10h; Time; Temperature; Reagent/catalyst; Concentration; Inert atmosphere;99.9%
With oxovanadium(IV) sulfate; hydrogen bromide; oxygen; acetic acid In water at 100℃; under 750.075 Torr; for 20h;98%
With oxygen; acetic acid; hydrogen bromide; cobalt(II) acetate; manganese(II) acetate In water at 200℃; under 22502.3 Torr; for 0.05h; Product distribution / selectivity; Inert atmosphere;98.3%
99-94-5

p-Toluic acid

100-21-0

terephthalic acid

Conditions
ConditionsYield
With ammonium acetate; water; hydrogen bromide; oxygen; manganese(II) acetate; cobalt(II) diacetate tetrahydrate; 1-n-butyl-3-methylimidazolim bromide; acetic acid; 3-butyl-1-methylimidazolium acetate at 215℃; under 30753.1 Torr; for 3h; Inert atmosphere;99.1%
With ammonium acetate; water; hydrogen bromide; oxygen; manganese(II) acetate; cobalt(II) diacetate tetrahydrate; 1-n-butyl-3-methylimidazolim bromide; acetic acid; 3-butyl-1-methylimidazolium acetate at 215℃; under 30753.1 Torr; for 3h; Inert atmosphere;99.1%
With oxovanadium(IV) sulfate; hydrogen bromide; oxygen; acetic acid In water at 100℃; under 750.075 Torr; for 20h;97%
106-42-3

para-xylene

A

100-21-0

terephthalic acid

B

619-66-9

4-Carboxybenzaldehyde

Conditions
ConditionsYield
With air; hydrogen bromide; acetic acid; cobalt(II) acetate; manganese(II) acetate at 180℃; under 25745 Torr; for 0.166667h;A 98.3%
B 1.4%
With 9,10-Dibromoanthracene; acetic acid; cobalt(II) acetate; cerium(III) acetate at 165℃; under 25745 Torr; for 0.166667h;A 98.2%
B 1.1%
With 9,10-Dibromoanthracene; acetic acid; cobalt(II) acetate; manganese(II) acetate at 170℃; under 25745 Torr; for 0.166667h;A 97.5%
B 1.9%
106-42-3

para-xylene

A

100-21-0

terephthalic acid

B

104-87-0

4-methyl-benzaldehyde

C

619-66-9

4-Carboxybenzaldehyde

D

99-94-5

p-Toluic acid

Conditions
ConditionsYield
With hydrogen bromide; oxygen; acetic acid; cobalt(II) acetate; manganese(II) acetate In water at 190℃; under 16501.7 Torr; for 1h; Product distribution / selectivity;A 98.1%
B 0.2%
C 0.4%
D 0.4%
With oxygen; acetic acid; palladium diacetate; antimony(III) acetate In water at 182 - 195℃; under 16501.7 - 20929.4 Torr; for 1 - 1.5h; Product distribution / selectivity;A 50.3%
B 7.2%
C 6.4%
D 6.2%
With hydrogen bromide; oxygen; acetic acid; zirconium oxyacetate; cobalt(II) acetate In water at 190℃; under 16501.7 Torr; for 1h; Product distribution / selectivity;A 4.9%
B 3%
C 1.9%
D 36.9%
...Expand
623-27-8

terephthalaldehyde,

100-21-0

terephthalic acid

Conditions
ConditionsYield
With NADH oxidase and vanillin dehydrogenase 2 co-expressed in Escherichia coli cells In aq. phosphate buffer at 30℃; for 12h; pH=7; Microbiological reaction;98%
With tris[2-(4,6-difluorophenyl)pyridinato-C2,N]-iridium(III); oxygen In acetonitrile at 20℃; for 24h; Irradiation; Sealed tube; Green chemistry; chemoselective reaction;95%
With sodium perborate In acetic acid at 45 - 50℃;93%
619-66-9

4-Carboxybenzaldehyde

100-21-0

terephthalic acid

Conditions
ConditionsYield
With water; ozone In acetonitrile for 5h; Irradiation;98%
With NADH oxidase and vanillin dehydrogenase 2 co-expressed in Escherichia coli cells In aq. phosphate buffer at 30℃; for 3h; pH=7; Microbiological reaction;98%
With C4H11FeMo6NO24(3-)*3C16H36N(1+); water; oxygen; sodium carbonate at 50℃; under 760.051 Torr; for 8h; Green chemistry;97%
201230-82-2

carbon monoxide

74-11-3

para-chlorobenzoic acid

100-21-0

terephthalic acid

Conditions
ConditionsYield
With tetrabutylammomium bromide; dicobalt octacarbonyl In sodium hydroxide at 65℃; for 8h;98%
With sodium hydroxide; dicobalt octacarbonyl In water at 65℃; under 1471.02 Torr; for 6h; Product distribution; Irradiation;93.4 % Chromat.
104-87-0

4-methyl-benzaldehyde

100-21-0

terephthalic acid

Conditions
ConditionsYield
With oxygen; 1-hydroxy-pyrrolidine-2,5-dione; cobalt(II) acetate In acetic acid at 60℃; under 12049.9 Torr; for 1h; Product distribution / selectivity;98%
201230-82-2

carbon monoxide

106-37-6

1.4-dibromobenzene

100-21-0

terephthalic acid

Conditions
ConditionsYield
With sodium hydroxide; cobalt(II) acetate In ethanol at 30℃; under 1520 Torr; for 4h; Irradiation;97.1%
With sodium hydroxide; dicobalt octacarbonyl In ethanol; water at 65℃; under 1471.02 Torr; for 4h; Product distribution; Irradiation;82.5 % Chromat.
589-29-7

p-xylylene glycol

100-21-0

terephthalic acid

Conditions
ConditionsYield
With diethylene glycol dimethyl ether at 70℃; for 0.583333h; Sonication;97%
With C24H33IrN4O3; water; sodium hydroxide for 18h; Reflux;96%
With sodium hypochlorite; water at 25℃; for 0.5h;94%
5798-75-4

Ethyl 4-bromobenzoate

201230-82-2

carbon monoxide

100-21-0

terephthalic acid

Conditions
ConditionsYield
With tetrabutylammomium bromide; dicobalt octacarbonyl In sodium hydroxide; benzene at 65℃; for 1.5h; Irradiation;97%
32555-96-7

4-styrylbenzaldehyde

100-21-0

terephthalic acid

Conditions
ConditionsYield
Stage #1: 4-styrylbenzaldehyde With tert.-butylhydroperoxide; iron(III) chloride hexahydrate; sodium hydroxide In water at 80℃; for 10h;
Stage #2: With hydrogenchloride In water at 20℃;		97%
3006-96-0

3-hydroxymethyl-benzoic acid

100-21-0

terephthalic acid

Conditions
ConditionsYield
With C24H33IrN4O3; water; sodium hydroxide for 18h; Reflux;97%
Multi-step reaction with 2 steps
1: recombinant 5-hydroxymethylfurfural oxidase / aq. phosphate buffer / 4 h / 25 °C / pH 8 / Enzymatic reaction
2: recombinant 5-hydroxymethylfurfural oxidase / aq. phosphate buffer / 1 h / 25 °C / pH 8 / Enzymatic reaction
View Scheme
Multi-step reaction with 2 steps
1: recombinant 5-hydroxymethylfurfural oxidase / aq. phosphate buffer / 4 h / 25 °C / pH 8 / Enzymatic reaction
2: recombinant 5-hydroxymethylfurfural oxidase / aq. phosphate buffer / 1 h / 25 °C / pH 8 / Enzymatic reaction
View Scheme
636-09-9

diethyl terephthalate

100-21-0

terephthalic acid

Conditions
ConditionsYield
With PPA at 154℃; for 4.2h;96%
With potassium carbonate
106-42-3

para-xylene

A

100-21-0

terephthalic acid

B

99-94-5

p-Toluic acid

Conditions
ConditionsYield
With N-hydroxyphthalimide; oxygen; nitric acid at 110℃; under 760.051 Torr; for 6h; Ionic liquid;A 96%
B 3%
Stage #1: para-xylene With N-hydroxyphthalimide; cobalt(II) phthalocyanine; μ-oxo[manganese(III) tetraphenylporphine]2; oxygen at 120℃; under 3750.38 Torr;
Stage #2: With N-hydroxyphthalimide; cobalt(II) phthalocyanine; μ-oxo[manganese(III) tetraphenylporphine]2; oxygen; acetic acid at 232℃; under 16501.7 Torr; for 1.5h; Temperature; Pressure; Reagent/catalyst;		A 90%
B 9.7%
With chromium(VI) oxide; periodic acid In acetonitrile at 20℃; for 1h;A 6%
B 86%
polyethylene terephthalate

polyethylene terephthalate

100-21-0

terephthalic acid

Conditions
ConditionsYield
Stage #1: polyethylene terephthalate With sodium hydroxide In octanol at 183℃; for 0.25h; Heating / reflux;
Stage #2: With hydrogenchloride In water Product distribution / selectivity;		96%
Stage #1: polyethylene terephthalate With sodium hydroxide In butan-1-ol at 108℃; for 0.25h;
Stage #2: With sulfuric acid pH=2; Product distribution / selectivity;		96%
Stage #1: polyethylene terephthalate With sodium hydroxide In pentan-1-ol at 124℃; for 0.166667h;
Stage #2: With sulfuric acid pH=2; Product distribution / selectivity;		96%
polyethylene terephthalate

polyethylene terephthalate

A

100-21-0

terephthalic acid

B

107-21-1

ethylene glycol

Conditions
ConditionsYield
Stage #1: polyethylene terephthalate With sodium hydroxide In propan-1-ol at 89℃; for 0.25h;
Stage #2: With hydrogenchloride In propan-1-ol; water Product distribution / selectivity;		A 96%
B n/a
5-(1-methyl-3,4,5,6,7,7-hexachloro-norborn-4-ene-1)-isophthalic acid dichloride

5-(1-methyl-3,4,5,6,7,7-hexachloro-norborn-4-ene-1)-isophthalic acid dichloride

100-20-9

terephthaloyl chloride

100-21-0

terephthalic acid

Conditions
ConditionsYield
In 1,2-dimethoxyethane; ethylene glycol96%
589-18-4

4-Methylbenzyl alcohol

100-21-0

terephthalic acid

Conditions
ConditionsYield
With carbon dioxide; oxygen; 1-hydroxy-pyrrolidine-2,5-dione; cobalt(II) acetate In acetic acid at 22℃; under 44734.5 Torr; for 24h; Product distribution / selectivity;96%
64-19-7

acetic acid

99-94-5

p-Toluic acid

A

100-21-0

terephthalic acid

B

3006-96-0

3-hydroxymethyl-benzoic acid

C

15561-46-3

p-acetoxymethyl benzoic acid

D

619-66-9

4-Carboxybenzaldehyde

Conditions
ConditionsYield
With N-hydroxyphthalimide; air; cobalt(II) acetate; manganese(II) acetate at 150℃; under 22800 Torr; for 3h;A 95%
B n/a
C n/a
D n/a
...Expand
124-38-9

carbon dioxide

106-37-6

1.4-dibromobenzene

100-21-0

terephthalic acid

Conditions
ConditionsYield
With C26H30B10Cl2P2Pd In toluene at 60℃; under 760.051 Torr; for 8h;95%
Stage #1: carbon dioxide With o-phenylenebis(diphenylphosphine); copper(II) acetate monohydrate In 1,4-dioxane at 65℃; for 0.333333h; Schlenk technique;
Stage #2: 1.4-dibromobenzene With palladium diacetate; triethylamine; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In 1,4-dioxane; toluene at 100℃; for 8h; Schlenk technique; Sealed tube;		93%
Stage #1: carbon dioxide With o-phenylenebis(diphenylphosphine); copper(II) acetate monohydrate In 1,4-dioxane at 65℃; for 0.416667h; Schlenk technique;
Stage #2: 1.4-dibromobenzene With palladium diacetate; triethylamine; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In 1,4-dioxane; toluene at 100℃; for 20h; Schlenk technique;		93%
119923-98-7

1,4-C6H4(COFp)2

A

12078-28-3, 38979-86-1

dicarbonylcyclopentadienyliodoiron(II)

B

100-21-0

terephthalic acid

Conditions
ConditionsYield
With iodine In tetrahydrofuran (N2), reaction for 20 min; IR, NMR;A 77%
B 94%
119923-98-7

1,4-C6H4(COFp)2

A

dicarbonylcyclopentadienylbromoiron(II)

B

100-21-0

terephthalic acid

Conditions
ConditionsYield
With bromine In tetrahydrofuran (N2), reaction for 20 min; IR, NMR;A 85%
B 94%
201230-82-2

carbon monoxide

624-38-4

para-diiodobenzene

100-21-0

terephthalic acid

Conditions
ConditionsYield
With potassium hydroxide; amphiphilic resin-supported phosphine-palladium; water at 25℃; under 760 Torr; for 12h; hydroxycarbonylation;93%
5129-22-6

(3-amino-4-ethylphenyl)methanol

100-21-0

terephthalic acid

Conditions
ConditionsYield
Stage #1: (3-amino-4-ethylphenyl)methanol With 2,5-dimethyl-2,5-hexanediol at 67℃; for 2.83333h;
Stage #2: With bis(cyclopentadienyl)diphenyltitanium(IV) at 86℃; for 1.5h; Temperature;		93%
106-42-3

para-xylene

A

100-21-0

terephthalic acid

B

42946-19-0

anthraquinone-2,6-dicarboxylic acid

Conditions
ConditionsYield
With oxygen; manganese(II) acetate; cobalt(II) bromide In water; acetic acid at 175 - 220℃; under 11400.8 Torr; for 1h; Product distribution / selectivity;A 92.4%
B n/a
558480-54-9

1,3,5-triazin-2,4,6[1H,3H,5H]-trion-1N,3N,5N-tri-O-yl acetate

cobalt (II) acetate·4 H2O

cobalt (II) acetate·4 H2O

manganese (II) acetate·4 H2O

manganese (II) acetate·4 H2O

100-21-0

terephthalic acid

Conditions
ConditionsYield
With nitrogen; acetic acid In titanium; para-xylene92%
...Expand
122-00-9

para-methylacetophenone

100-21-0

terephthalic acid

Conditions
ConditionsYield
With oxygen; manganese (II) acetate tetrahydrate; cobalt(II) diacetate tetrahydrate; 1N,3N,5N-trihydroxy-1,3,5-triazin-2,4,6[1H,3H,5H]-trione In acetic acid at 120℃; under 760.051 Torr; for 15h;91%
With nitric acid nachfolgend Oxydation mit Permanganat in verduennter Natronlauge;
With sodium hydroxide; chlorine; 1,2,3-trichlorobenzene at 150 - 200℃; anschliessendes Erhitzen mit wss. Natriumhypochlorit-Loesung;
1075-49-6

4-ethenylbenzoic acid

100-21-0

terephthalic acid

Conditions
ConditionsYield
With Oxone; 2-iodo-3,4,5,6-tetramethylbenzoic acid In water; acetonitrile for 22h;91%
With Oxone In water; acetonitrile for 19h; Reflux;77%
67-56-1

methanol

100-21-0

terephthalic acid

120-61-6

1,4-benzenedicarboxylic acid dimethyl ester

Conditions
ConditionsYield
Stage #1: methanol; terephthalic acid for 0.5h; Reflux; Inert atmosphere;
Stage #2: With thionyl chloride for 10h; Reflux; Inert atmosphere;		100%
With thionyl chloride Heating;99%
Stage #1: methanol; terephthalic acid for 0.5h; Reflux;
Stage #2: With thionyl chloride for 12h; Reflux;		99%
100-21-0

terephthalic acid

100-20-9

terephthaloyl chloride

Conditions
ConditionsYield
With thionyl chloride for 2h; Reflux;100%
With aluminum (III) chloride; Methyltrichlorosilane In tetrachloromethane at 70℃; for 13h; Temperature; Reagent/catalyst;99.13%
With thionyl chloride for 5h; Reflux;98%
5122-82-7

1-adamantyl bromomethyl ketone

100-21-0

terephthalic acid

123426-29-9

Terephthalic acid bis-(2-adamantan-1-yl-2-oxo-ethyl) ester

Conditions
ConditionsYield
With triethylamine In acetone for 6h; Heating;100%
100-21-0

terephthalic acid

143-15-7

1-dodecylbromide

18749-84-3

bis-dodecyl benzene-1,4-dicarboxylate

Conditions
ConditionsYield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In benzene for 18h; Esterification; Heating;100%
75-44-5

phosgene

100-21-0

terephthalic acid

120-61-6

1,4-benzenedicarboxylic acid dimethyl ester

Conditions
ConditionsYield
With pyridine In dichloromethane100%

[(η(5)-C5H5)2Co][OH]

100-21-0

terephthalic acid

2((C5H5)2Co)(1+)*(C6H4(COO)2)(2-)*6H2O = [(C5H5)2Co]2[(C6H4(COO)2)]*6H2O

Conditions
ConditionsYield
In water mixing; filtn., solvent evpn.;100%

bis(benzene)chromium hydroxide

100-21-0

terephthalic acid

2((C6H6)2Cr)(1+)*(C6H4(COO)2)(2-)*6H2O = [(C6H6)2Cr]2[(C6H4(COO)2)]*6H2O

Conditions
ConditionsYield
In water mixing; filtn., solvent evpn.;100%
100-21-0

terephthalic acid

17403-09-7

3-(4-piperidinyl)-1H-indole

1,4-phenylenebis((4-(1H-indol-3-yl)piperidin-1-yl)methanone)

Conditions
ConditionsYield
With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃;100%
100-21-0

terephthalic acid

46190-30-1

barium terephthalate

Conditions
ConditionsYield
With barium(II) chloride dihydrate; potassium hydroxide In water100%
Stage #1: terephthalic acid With barium(II) nitrate In methanol for 1h;
Stage #2: With pyridine for 3h; Reagent/catalyst; Solvent;
100-21-0

terephthalic acid

111-40-0

1,5-diamino-3-azapentane

C16H24N6

Conditions
ConditionsYield
at 170 - 270℃;100%
100-21-0

terephthalic acid

(3S,4S)-N3,N4-dihexylpyrrolidine-3,4-dicarboxamide hydrochloride

(3S,3’S,4S,4’S)-1,1’-terephthaloylbis(N3,N4-dihexylpyrrolidine-3,4-dicarboxamide)

Conditions
ConditionsYield
With 2,6-dimethylpyridine; 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane; N,N-dimethyl-formamide at 0 - 25℃; for 4.5h;100%
Stage #1: terephthalic acid; (3S,4S)-N3,N4-dihexylpyrrolidine-3,4-dicarboxamide hydrochloride With 2,6-dimethylpyridine; 1-hydroxy-7-aza-benzotriazole In dichloromethane; N,N-dimethyl-formamide at 0℃; for 0.0833333h;
Stage #2: With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane; N,N-dimethyl-formamide at 0 - 20℃; for 4.5h;		84%
100-21-0

terephthalic acid

3CO3(2-)*2Eu(3+)*4H2O

3CO3(2-)*2Gd(3+)*4H2O

(Eu0.5Gd0.5)2(benzene-1,4-dicarboxylate)3(H2O)4

Conditions
ConditionsYield
In neat (no solvent, solid phase) for 2h; Milling; Inert atmosphere;100%
...Expand

2Sm(3+)*3CO3(2-)*4H2O=Sm2(CO3)3*4H2O

100-21-0

terephthalic acid

3CO3(2-)*2Gd(3+)*4H2O

(Sm0.5Gd0.5)2(benzene-1,4-dicarboxylate)3(H2O)4

Conditions
ConditionsYield
In neat (no solvent, solid phase) for 2h; Milling; Inert atmosphere;100%
...Expand

2Tb(3+)*3CO3(2-)*6H2O=Tb2(CO3)3*6H2O

100-21-0

terephthalic acid

3CO3(2-)*2Gd(3+)*4H2O

(Tb0.5Gd0.5)2(benzene-1,4-dicarboxylate)3(H2O)4

Conditions
ConditionsYield
In neat (no solvent, solid phase) for 2h; Milling; Inert atmosphere;100%
...Expand
366-18-7

[2,2]bipyridinyl

zinc(II) nitrate hexahydrate

100-21-0

terephthalic acid

68-12-2, 33513-42-7

N,N-dimethyl-formamide

{[Zn(1,4-benzenedicarboxylato)(2,2'-bipyridine)]·N,N-dimethylformamide}n

Conditions
ConditionsYield
at 80℃; for 96 - 168h;100%
...Expand
100-21-0

terephthalic acid

619-81-8, 619-82-9, 1076-97-7

cyclohexane-1,4-dicarboxylic acid

Conditions
ConditionsYield
With ammonium hydroxide; 1% Pd/C; hydrogen at 90℃; Reagent/catalyst; Temperature;99.9%
With hydrogen In water at 200℃; under 30003 Torr; for 3h; Reagent/catalyst;98.7%
With hydrogen In water at 140℃; under 51716.2 Torr; for 6h; Solvent; Temperature; Autoclave;69.8%
71-23-8

propan-1-ol

100-21-0

terephthalic acid

1962-75-0

di-n-butyl terephthalate

Conditions
ConditionsYield
Stage #1: propan-1-ol; terephthalic acid With titanium(IV) isopropylate at 180℃; under 4560.31 Torr; for 3h; Inert atmosphere;
Stage #2: propan-1-ol With toluene-4-sulfonic acid at 200℃; under 4560.31 Torr; for 6h; Reagent/catalyst; Inert atmosphere;		99.6%
104-76-7

2-Ethylhexyl alcohol

100-21-0

terephthalic acid

6422-86-2

di(2-ethylhexyl)terephthalate

Conditions
ConditionsYield
With phenol and titanium tetraisopropoxide resin at 200℃; for 4h; Reagent/catalyst; Dean-Stark; Inert atmosphere;99.5%
With titanium(IV) isopropylate at 170 - 200℃; Inert atmosphere; Large scale;99%
With titanium(IV) isopropylate at 170 - 220℃; under 760.051 Torr; for 4.5h; Inert atmosphere; Large scale;99%
71-23-8

propan-1-ol

100-21-0

terephthalic acid

1962-74-9

terephthalic acid dipropyl ester

Conditions
ConditionsYield
With thionyl chloride Heating;99%
With sulfuric acid
With sulfuric acid Reflux;
100-21-0

terephthalic acid

N-[1-(4-Amino-phenyl)-1-phenyl-meth-(E)-ylidene]-benzene-1,4-diamine

Polymer; Monomer(s): OPA, terephthalic acid;

Polymer; Monomer(s): OPA, terephthalic acid;

Conditions
ConditionsYield
With pyridine; 1-methyl-pyrrolidin-2-one; lithium chloride; triphenyl phosphite at 80℃;99%
100-21-0

terephthalic acid

134248-82-1

4,4'‑diamino‑4''‑methoxytriphenylamine

polymer, inherent viscosity 0.79 dl/g, softening temp. 248 deg C; monomer(s): 4,4'-diamino-4''-methoxytriphenylamine; terephthalic acid

polymer, inherent viscosity 0.79 dl/g, softening temp. 248 deg C; monomer(s): 4,4'-diamino-4''-methoxytriphenylamine; terephthalic acid

Conditions
ConditionsYield
With pyridine; triphenyl phosphite; calcium chloride In 1-methyl-pyrrolidin-2-one at 105℃; for 3h;99%

vanadocene

100-21-0

terephthalic acid

V(3+)*C5H5(1-)*2OOCC6H4COOH(1-)=(C5H5)V(OCOC6H4COOH)2

Conditions
ConditionsYield
In toluene byproducts: cyclopentadiene; Ar atmosphere; 20 h at 120°C; ppt. was filtered off, washed with toluene and ether, and dried; elem. anal.;99%
280-57-9

1,4-diaza-bicyclo[2.2.2]octane

ammonium sulfate

100-21-0

terephthalic acid

zinc(II) oxide

[(zinc)2(terephthalate)2(1,4-diazabicyclo[2.2.2]octane)]*(x)(NH4)2SO4 [Zn2(C6H4(COO)2)2(N2(C2H4)3)]*99(NH4)2SO4, hexagonal

Conditions
ConditionsYield
With DMF In solid mixt. of ZnO, C6H4(COOH)2, N2(C2H4)3 (in stoich. ratio 1:1:0.5), (NH4)2SO4 (12% weight fraction of solid reagents) and DMF ground at room temp. for 30 min; detd. by XRD;99%
...Expand
280-57-9

1,4-diaza-bicyclo[2.2.2]octane

100-21-0

terephthalic acid

7757-82-6

sodium sulfate

zinc(II) oxide

[(zinc)2(terephthalate)2(1,4-diazabicyclo[2.2.2]octane)]*(x)Na2SO4 [Zn2(C6H4(COO)2)2(N2(C2H4)3)]*99Na2SO4, hexagonal

Conditions
ConditionsYield
With DMF In solid mixt. of ZnO, C6H4(COOH)2, N2(C2H4)3 (in stoich. ratio 1:1:0.5), Na2SO4 (12% weight fraction of solid reagents) and DMF ground at room temp. for30 min; detd. by XRD;99%
...Expand
280-57-9

1,4-diaza-bicyclo[2.2.2]octane

potassium sulfate

100-21-0

terephthalic acid

zinc(II) oxide

[(zinc)2(terephthalate)2(1,4-diazabicyclo[2.2.2]octane)]*(x)K2SO4 [Zn2(C6H4(COO)2)2(N2(C2H4)3)]*99K2SO4, hexagonal

Conditions
ConditionsYield
With DMF In solid mixt. of ZnO, C6H4(COOH)2, N2(C2H4)3 (in stoich. ratio 1:1:0.5), K2SO4 (12% weight fraction of solid reagents) and DMF ground at room temp. for 30 min; detd. by XRD;99%
...Expand
100-21-0

terephthalic acid

75-26-3

isopropyl bromide

6422-84-0

terephthalic acid diisopropyl ester

Conditions
ConditionsYield
With triethylamine at 60℃; for 2h; Inert atmosphere; Ionic liquid;99%
100-21-0

terephthalic acid

68-12-2, 33513-42-7

N,N-dimethyl-formamide

zinc(II) oxide

213275-65-1

[Zn(1,4-benzenedicarboxylate)(H2O)]*DMF

Conditions
ConditionsYield
With H2O In neat (no solvent) grinding C6H4(COOH)2 with ZnO and DMF (with H2O content of 10 % v/v) for30 min; detd. by XRD;99%
In neat (no solvent) grinding C6H4(COOH)2 with ZnO and DMF for 20 min; H. Li et al., J. Am. Chem. Soc. 1998, 120, 8571; detd. by XRD;
...Expand
Raw Materials
7697-37-2
6757-31-9
24860-53-5
2417-72-3
7647-01-0
151-50-8
582-25-2
433-19-2
Downstream Products
64-19-7
2216-45-7
636-94-2
61565-13-7
619-82-9
959-26-2
13846-19-0
136-64-1
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    100-21-0

    Terephthalic acid

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    100-21-0

    Terephthalic acid 98%

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  • Casno:

    100-21-0

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  • Casno:

    100-21-0

    1,4-Benzenedicarboxylicacid

    Min.Order: 0 Metric Ton

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  • Casno:

    100-21-0

    Terephthalic acid

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    Business Type:Lab/Research institutions

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  • TEREPHTALIC ACID

  • Casno:

    100-21-0

    TEREPHTALIC ACID

    Min.Order: 1 Gram

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    Terephthalic acid

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  • High Quality 1,4-Benzenedicarboxylicacid

  • Casno:

    100-21-0

    High Quality 1,4-Benzenedicarboxylicacid

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Consensus Reports

Community Right-To-Know List. Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

Standards and Recommendations

ACGIH TLV: TWA 10 mg/m3

Specification

The Terephthalic acid is an organic compound with the formula C8H6O4. The IUPAC name of this chemical is terephthalic acid. With the CAS registry number 100-21-0, it is also named as 1,4-Benzenedicarboxylic acid. The product's classification codes are Antioxidants; Drug / Therapeutic Agent; Free radical scavengers; Mutation data; Skin / Eye Irritant; TSCA Flag T [Subject to the Section 4 test rule under TSCA]. Besides, it is a white powder, which should be stored in a cool and ventilated place. It is used in the manufacture of synthetic resin, synthetic fibers, plasticizers and chromatography reagents.

Physical properties about Terephthalic acid are: (1)ACD/LogP: 2.00; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 4; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 74.6 Å2; (10)Index of Refraction: 1.618; (11)Molar Refractivity: 40.113 cm3; (12)Molar Volume: 114.493 cm3; (13)Polarizability: 15.902×10-24cm3; (14)Surface Tension: 70.304 dyne/cm; (15)Density: 1.451 g/cm3; (16)Flash Point: 205.267 °C; (17)Enthalpy of Vaporization: 67.722 kJ/mol; (18)Boiling Point: 392.373 °C at 760 mmHg.

Preparation: this chemical can be prepared by 1,4-dimethyl-benzene. This reaction will need reagent NHPI, Co(acac)2, O2 and solvent acetic acid. The reaction time is 12 hours with reaction temperature of 100 °C. The yield is about 23 %.



Uses of Terephthalic acid: it can be used to produce N,N'-p-phenylene-bis-carbamic acid diethyl ester by heating. It will need reagent polymer-supported diphenylphosphoryl azide, Et3N and solvent benzene with reaction time of 24 hours. The yield is about 36%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(ccc1C(=O)O)C(=O)O
(2)InChI: InChI=1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
(3)InChIKey: KKEYFWRCBNTPAC-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
(5)Std. InChIKey: KKEYFWRCBNTPAC-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 767mg/kg (767mg/kg)   Toxicology and Applied Pharmacology. Vol. 18, Pg. 469, 1971.
mouse LD50 intraperitoneal 1430mg/kg (1430mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 16, Pg. 1655, 1968.
mouse LD50 oral 3200mg/kg (3200mg/kg)   Kodak Company Reports. Vol. 21MAY1971,
rat LD50 oral > 6400mg/kg (6400mg/kg)   Kodak Company Reports. Vol. 21MAY1971,

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