CAS No.100-20-9,Terephthaloyl chloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	100-20-9
Name:	Terephthaloyl chloride
Article Data:	133

Formula:	C₈H₄Cl₂O₂
Molecular Weight:	203.025
Synonyms:	Terephthaloylchloride (8CI);1,4-Benzenedicarbonyl chloride;1,4-Bis(chlorocarbonyl)benzene;1,4-Di(chlorocarbonyl)benzene;Benzene 1,4-dicarboxylic acid dichloride;NSC41885;Terephthalic acid chloride;Terephthalic acid dichloride;Terephthalicdichloride;Terephthaloyl dichloride;p-Phenylenedicarbonyl dichloride;p-Phthaloyl chloride;p-Phthaloyl dichloride;
EINECS:	202-829-5
Density:	1.427 g/cm³
Melting Point:	79-81 °C(lit.)
Boiling Point:	266 °C at 760 mmHg
Flash Point:	143.1 °C
Solubility:	ethanol: 5%, clear
Appearance:	white crystalline flakes
Hazard Symbols:	C,T
Risk Codes:	34-23
Safety:	26-27-36/37/39-45-38-28B
Transport Information:	UN 2923 8/PG 3
PSA:	34.14000
LogP:	2.44460

Synthetic route

: 100-21-0
terephthalic acid

: 100-20-9
terephthaloyl chloride

Conditions

Conditions	Yield
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%

: 75-44-5
phosgene

: 100-21-0
terephthalic acid

: 121-69-7
N,N-dimethyl-aniline

A: 120-61-6
1,4-benzenedicarboxylic acid dimethyl ester

B: 100-20-9
terephthaloyl chloride

Conditions

Conditions	Yield
In dichloromethane	A n/a B 90.2%

...Expand

: 201230-82-2
carbon monoxide

: 1711-02-0
4-iodobenzoic acid chloride

: 100-20-9
terephthaloyl chloride

Conditions

Conditions	Yield
With bis(tri-t-butylphosphine)palladium(0); benzyltriphenylphosphonium chloride In toluene at 110℃; under 38002.6 Torr; for 48h; Glovebox; Autoclave; Inert atmosphere;	88%

: 106-42-3
para-xylene

A: 874-60-2
4-methyl-benzoyl chloride

B: 100-20-9
terephthaloyl chloride

Conditions

Conditions	Yield
Stage #1: para-xylene With 5,10,15,20-tetrakis(4-methylphenyl)porphyrinatocopper(II); C40H32MnN8; oxygen at 180℃; under 2 Torr; Stage #2: With thionyl chloride Reagent/catalyst; Temperature; Pressure;	A 59.4% B 9.3%
Stage #1: para-xylene With 5,10,15,20-tetrakis(4-methylphenyl)porphyrinatocopper(II); C36H24MnN8; oxygen; cobalt(II) diacetate tetrahydrate at 180℃; under 15001.5 Torr; Stage #2: With thionyl chloride Reagent/catalyst; Temperature; Pressure;	A 27.1% B 37.1%

: 108-31-6
maleic anhydride

: 68-36-0
1,4-bis(trichloromethyl)benzene

: 5435-44-9, 22243-66-9
(E)-3-Ureido-but-2-enoic acid ethyl ester

: 100-20-9
terephthaloyl chloride

Conditions

Conditions	Yield
at 140℃;

...Expand

: 120-61-6
1,4-benzenedicarboxylic acid dimethyl ester

: 100-20-9
terephthaloyl chloride

Conditions

Conditions	Yield
With chlorine at 220℃;
With chlorine In benzene for 12h; Solvent; UV-irradiation;

: 68-36-0
1,4-bis(trichloromethyl)benzene

: 100-20-9
terephthaloyl chloride

Conditions

Conditions	Yield
With titanium(IV) oxide
With maleic acid; zinc(II) chloride
With water; iron(III) chloride at 125 - 140℃;
With aluminium trichloride; water at 125 - 140℃;
at 125℃; for 1h; Temperature;

: 14815-86-2
4-trichloromethylbenzoyl chloride

: 100-20-9
terephthaloyl chloride

Conditions

Conditions	Yield
With water; iron(III) chloride at 120 - 130℃;

: 99-94-5
p-Toluic acid

: 100-20-9
terephthaloyl chloride

Conditions

Conditions	Yield
With tetrachloromethane; chlorine at 250℃;

: 100-21-0
terephthalic acid

: 98-07-7
Benzotrichlorid

: 100-20-9
terephthaloyl chloride

Raw Materials

623-27-8

14815-86-2

98-07-7

55-21-0

64-17-5

1711-02-0

75-44-5

100-21-0

Downstream Products

620-86-0

611-95-0

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Terephthaloyl dichloride with cas registry number of 100-20-9 can be classified in several categories which include Functional Materials; Reagent for High-Performance Polymer Research; Acid Halides; Carbonyl Compounds; Organic Building Blocks. It has an appearance of white crystalline flakes with EINECS registry number of 202-829-5. It also has other registry numbers which are 106158-15-0, 108454-76-8, 188665-55-6. This chemical has some superlist names such as 1,4-Benzenedicarbonyl dichloride and Terephthaloyl chloride. Both its systematic name and IUPAC name are the same which is called benzene-1,4-dicarbonyl dichloride.

The Physical properties about this chemical are: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.63; (4)ACD/LogD (pH 7.4): 2.63; (5)ACD/BCF (pH 5.5): 58.69; (6)ACD/BCF (pH 7.4): 58.69; (7)ACD/KOC (pH 5.5): 642.01; (8)ACD/KOC (pH 7.4): 642.01; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.571; (13)Molar Refractivity: 46.74 cm³; (14)Molar Volume: 142.2 cm³; (15)Surface Tension: 48.2 dyne/cm; (16)Density: 1.427 g/cm³; (17)Flash Point: 143.1 °C; (18)Enthalpy of Vaporization: 50.4 kJ/mol; (19)Boiling Point: 266 °C at 760 mmHg; (20)Vapour Pressure: 0.00887 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is sensitive to moisture.It causes burns and toxic by inhalation. Therefore wear suitable protective clothing, gloves and eye/face protection if you are using it. In case of insufficient ventilation, wear suitable respiratory equipment. After using it, take off immediately all contaminated clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you feel unwell, seek medical advice immediately.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Cl)c1ccc(C(Cl)=O)cc1;
(2)InChI: InChI=1/C8H4Cl2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H;
(3)InChIKey: LXEJRKJRKIFVNY-UHFFFAOYAY

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	2140mg/kg (2140mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 49(12), Pg. 35, 1984.
rabbit	LD	skin	> 200mg/kg (200mg/kg)		National Technical Information Service. Vol. OTS0533726,
rabbit	LD50	oral	950mg/kg (950mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 49(12), Pg. 35, 1984.
rat	LC50	inhalation	700mg/m³/4H (700mg/m³)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: DYSPNEA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	National Technical Information Service. Vol. OTS0533726,
rat	LD50	oral	2500mg/kg (2500mg/kg)		"Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 475, 1969.