2-chlorophenyl chloroformate

• ChemBase ID: 139159
• Molecular Formular: C7H4Cl2O2
• Molecular Mass: 191.01146
• Monoisotopic Mass: 189.95883473
• SMILES: c1ccc(c(c1)OC(=O)Cl)Cl
• Canonical SMILES: ClC(=O)Oc1ccccc1Cl
• InChI: InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4-6(5)11-7(9)10/h1-4H
• InChIKey: PENYBFRQSLVMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorophenyl chloroformate
• IUPAC Traditional name: 2-chlorophenyl chloroformate
• Synonyms: 2-Chlorophenyl chloroformate; 氯甲酸邻氯苯酚酯

Database IDs

• CAS Number: 19358-41-9
• MDL Number: MFCD02093716
• PubChem SID: 162233407; 24874020
• PubChem CID: 4184068

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: 16.789936 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 221 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.37 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.526(lit.)
• Vapor Pressure: 0.75 psi ( 20 °C)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3277
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-34
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: 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: 97%
• Linear Formula: ClCO2C6H4Cl

DETAILS

Sigma Aldrich - 518441

Packaging
5 g in glass bottle