2-[(chlorocarbonyl)oxy]ethyl chloroformate

• ChemBase ID: 144515
• Molecular Formular: C4H4Cl2O4
• Molecular Mass: 186.97816
• Monoisotopic Mass: 185.94866397
• SMILES: C(COC(=O)Cl)OC(=O)Cl
• Canonical SMILES: ClC(=O)OCCOC(=O)Cl
• InChI: InChI=1S/C4H4Cl2O4/c5-3(7)9-1-2-10-4(6)8/h1-2H2
• InChIKey: FMACOGSACRRIMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(chlorocarbonyl)oxy]ethyl chloroformate
• IUPAC Traditional name: ethylene bis chloroformate
• Synonyms: Ethylenebis(chloroformate); 亚乙基二氯甲酸酯

Database IDs

• CAS Number: 124-05-0
• EC Number: 204-674-9
• MDL Number: MFCD00126859
• PubChem SID: 24883926; 162238728
• PubChem CID: 31282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6870252
• LogD (pH = 7.4): 1.6870252
• Log P: 1.6870252
• Molar Refractivity: 34.2826 cm^3
• Polarizability: 13.833272 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 53-55 °C/0.3 mmHg; 53-55 °C/0.3 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.436 g/mL at 25 °C(lit.); 1.4364 g/mL at 25 °C
• Refractive Index: n20/D 1.436(lit.); n20/D 1.4500

Safety Information

• RTECS: LQ6000000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: 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 3265 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: ClCO2CH2CH2O2CCl

DETAILS

Sigma Aldrich - 653071

Packaging
5, 25 g in glass bottle