4-chlorophenyl chloroformate

• ChemBase ID: 76438
• Molecular Formular: C7H4Cl2O2
• Molecular Mass: 191.01146
• Monoisotopic Mass: 189.95883473
• SMILES: Clc1ccc(cc1)OC(=O)Cl
• Canonical SMILES: ClC(=O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C7H4Cl2O2/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H
• InChIKey: RYWGPCLTVXMMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorophenyl chloroformate
• IUPAC Traditional name: 4-chlorophenyl chloroformate
• Synonyms: 4-Chlorophenyl chloroformate; 4-Chlorophenyl chloroformate; 4-氯苯基氯甲酯; 4-氯苯基氯甲酸酯

Database IDs

• CAS Number: 7693-45-0
• MDL Number: MFCD00000638
• PubChem SID: 24862369; 162041342
• PubChem CID: 139059

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1912782
• LogD (pH = 7.4): 3.1912782
• Log P: 3.1912782
• Molar Refractivity: 42.7082 cm^3
• Polarizability: 16.76397 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 100-102 °C/12 mmHg(lit.); 105-107°C/16mm
• Flash Point: 103 °C; 103°C(218°F); 217.4 °F
• Density: 1.365; 1.365 g/mL at 25 °C(lit.)
• Refractive Index: 1.5330; n20/D 1.533(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Corrosive
• European Hazard Symbols: Toxic (T)
• UN Number: 3277; UN3277
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/24/25-34
• Safety Statements: 26-28-36/37/39-45; 4-9-26-28-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H314-H318; H301-H311-H314-H331
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3277 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: ClCO2C6H4Cl

DETAILS

Sigma Aldrich - 363871

Packaging
5 g in glass bottle