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100-20-9

Basic Information
CAS No.: 100-20-9
Name: Terephthaloyl chloride
Molecular Structure:
Molecular Structure of 100-20-9 (Terephthaloyl chloride)
Formula: C8H4Cl2O2
Molecular Weight: 203.02
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: CorrosiveC,ToxicT
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
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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.

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