benzene-1,4-dicarbonyl dichloride

• ChemBase ID: 104671
• Molecular Formular: C8H4Cl2O2
• Molecular Mass: 203.02216
• Monoisotopic Mass: 201.95883473
• SMILES: ClC(=O)c1ccc(cc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C8H4Cl2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H
• InChIKey: LXEJRKJRKIFVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,4-dicarbonyl dichloride
• IUPAC Traditional name: terephthaloyl chloride
• Synonyms: Terephthaloyl chloride; TEREPHTHALOYL CHLORIDE; 1,4-Benzenedicarbonyl chloride; Benzene-1,4-dicarbonyl chloride; Terephthalic acid dichloride; Terephthaloyl dichloride; p-Phthalyl chloride; TCL; 对苯二甲酰氯

Database IDs

• CAS Number: 100-20-9
• EC Number: 202-829-5
• MDL Number: MFCD00000693
• Beilstein Number: 607796
• PubChem SID: 24888665; 24847435; 162091984
• PubChem CID: 7488
• Chemspider ID: 7207
• Wikipedia Title: Terephthaloyl_chloride

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3550708
• LogD (pH = 7.4): 2.3550708
• Log P: 2.3550708
• Molar Refractivity: 48.2874 cm^3
• Polarizability: 17.93473 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble5%, clear
• Apperance: flakes
• Melting Point: 79-81 °C(lit.); 79-83°C; 81.5-83 °C; 81-83 °C
• Boiling Point: 265 °C; 265°C; 266 °C(lit.)
• Flash Point: 180 °C; 180°C(356°F); 356 °F
• Density: 1.34 g/cm^3
• Vapor Pressure: 0.02 mmHg ( 25 °C)
• Vapor Density: 7 (vs air)

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Moisture Sensitive
• RTECS: WZ1797000
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2923; UN2928
• German water hazard class: 1
• Hazard Class: 6.1; 8
• Packing Group: 3; II
• Risk Statements: 23-34; 23-35; R:36
• Safety Statements: 26-36/37/39-45; 4-9-20-26-36/37/39-45; S:26
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H331; H330-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P304+P340-P305+P351+P338-P320-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2923 8/PG 3

Product Information

• Purity: ≥99%; ≥99.0% (T); 99%
• Grade: purum
• Linear Formula: C6H4-1,4-(COCl)2

DETAILS

Sigma Aldrich - 120871

Packaging
1 kg in glass bottle
5, 250 g in glass bottle
Legal Information
DuPont product