chloromethyl chloroformate

• ChemBase ID: 126532
• Molecular Formular: C2H2Cl2O2
• Molecular Mass: 128.94208
• Monoisotopic Mass: 127.94318466
• SMILES: ClC(=O)OCCl
• Canonical SMILES: ClCOC(=O)Cl
• InChI: InChI=1S/C2H2Cl2O2/c3-1-6-2(4)5/h1H2
• InChIKey: JYWJULGYGOLCGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloromethyl chloroformate; chloro(chloromethoxy)methanone
• IUPAC Traditional name: chloromethyl chloroformate; chloro(chloromethoxy)methanone
• Synonyms: Chloromethyl chloroformate; Chloroformic acid chloromethyl ester; Chloromethyl chloroformate; Chloromethyl carbonochloridate; 氯甲酸氯甲酯

Database IDs

• CAS Number: 22128-62-7
• EC Number: 244-793-3
• MDL Number: MFCD00077688
• Beilstein Number: 506426
• PubChem SID: 24853858; 162220864
• PubChem CID: 62754
• Chemspider ID: 56498
• Wikipedia Title: Chloromethyl_chloroformate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.543032
• LogD (pH = 7.4): 1.543032
• Log P: 1.543032
• Molar Refractivity: 22.7652 cm^3
• Polarizability: 9.227506 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Melting Point: <-20°C
• Boiling Point: 107-108 °C(lit.); 107-108°C
• Flash Point: 203 °F; 95 °C; 95°C(203°F)
• Density: 1.450 g/mL at 20 °C; 1.465
• Refractive Index: 1.4295; n20/D 1.428
• Hydrophobicity(logP): 0.673

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: 2745; UN2745
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 14-22-23-34; 23-34
• Safety Statements: 23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H331; H331-H302-H314-H318
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310; P280-P232-P305+P351+P338-P309-P310-P402
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2745 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 97%
• Linear Formula: ClCOOCH2Cl

DETAILS

Sigma Aldrich - 23181

Packaging
10, 50 mL in glass bottle