chloro(2-chloroethoxy)methanone

• ChemBase ID: 136887
• Molecular Formular: C3H4Cl2O2
• Molecular Mass: 142.96866
• Monoisotopic Mass: 141.95883473
• SMILES: C(CCl)OC(=O)Cl
• Canonical SMILES: ClCCOC(=O)Cl
• InChI: InChI=1S/C3H4Cl2O2/c4-1-2-7-3(5)6/h1-2H2
• InChIKey: SVDDJQGVOFZBNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(2-chloroethoxy)methanone; 2-chloroethyl chloroformate
• IUPAC Traditional name: chloro(2-chloroethoxy)methanone; chloroethyl chloroformate
• Synonyms: 2-Chloroethyl carbonochloridate; 2-Chloroethoxycarbonyl chloride; 2-Chloroethyl chloroformate; 氯甲酸-2-氯乙基酯; 2-氯乙基氯甲酸酯

Database IDs

• CAS Number: 627-11-2
• EC Number: 210-982-4
• MDL Number: MFCD00000646
• Beilstein Number: 506639
• PubChem SID: 24855215; 162231154
• PubChem CID: 12305

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5937649
• LogD (pH = 7.4): 1.5937649
• Log P: 1.5937649
• Molar Refractivity: 27.4691 cm^3
• Polarizability: 10.994894 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155-156 °C(lit.)
• Flash Point: 158 °F; 70 °C
• Density: 1.385 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446(lit.)
• Vapor Pressure: 0.23 psi ( 20 °C)

Safety Information

• RTECS: LQ5950000
• European Hazard Symbols: Toxic (T)
• UN Number: 3277
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: 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: 95+%; 97%
• Linear Formula: ClCOOCH2CH2Cl

DETAILS

Sigma Aldrich - 252514

Packaging
100 g in glass bottle