CAS No.100-21-0,Terephthalic acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	100-21-0
Name:	Terephthalic acid
Article Data:	717

Formula:	C₈H₆O₄
Molecular Weight:	166.133
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:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	74.60000
LogP:	1.08300

Synthetic route

: 106-42-3
para-xylene

: 100-21-0
terephthalic acid

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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%

Raw Materials

433-19-2

100-20-9

66107-30-0

57516-94-6

80-56-8

589-18-4

1012-72-2

619-66-9

Downstream Products

87-82-1

433-19-2

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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)	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,