4-[(chlorocarbonyl)oxy]butyl chloroformate

• ChemBase ID: 136711
• Molecular Formular: C6H8Cl2O4
• Molecular Mass: 215.03132
• Monoisotopic Mass: 213.9799641
• SMILES: C(CCOC(=O)Cl)COC(=O)Cl
• Canonical SMILES: ClC(=O)OCCCCOC(=O)Cl
• InChI: InChI=1S/C6H8Cl2O4/c7-5(9)11-3-1-2-4-12-6(8)10/h1-4H2
• InChIKey: AUKORMQZRYQYGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(chlorocarbonyl)oxy]butyl chloroformate
• IUPAC Traditional name: 4-[(chlorocarbonyl)oxy]butyl chloroformate
• Synonyms: 1,4-Butanediol bis(chloroformate); 1,4-丁二醇双(氯甲酸酯)

Database IDs

• CAS Number: 2157-16-6
• EC Number: 218-466-0
• MDL Number: MFCD00037025
• PubChem SID: 162230981; 24866987
• PubChem CID: 75085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2643476
• LogD (pH = 7.4): 2.2643476
• Log P: 2.2643476
• Molar Refractivity: 43.7926 cm^3
• Polarizability: 17.398958 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 211-212 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.330 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4530(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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 1760 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: (ClCO2CH2CH2-)2

DETAILS

Sigma Aldrich - 436542

Packaging
1, 5 g in glass bottle