4-chlorobutyl chloroformate

• ChemBase ID: 149550
• Molecular Formular: C5H8Cl2O2
• Molecular Mass: 171.02182
• Monoisotopic Mass: 169.99013486
• SMILES: C(CCCl)COC(=O)Cl
• Canonical SMILES: ClCCCCOC(=O)Cl
• InChI: InChI=1S/C5H8Cl2O2/c6-3-1-2-4-9-5(7)8/h1-4H2
• InChIKey: OTDWRXBRYNVCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobutyl chloroformate
• IUPAC Traditional name: 4-chlorobutyl chloroformate
• Synonyms: 4-Chlorobutyl chloroformate; 4-氯丁基氯甲酸酯

Database IDs

• CAS Number: 37693-18-8
• MDL Number: MFCD00134472
• PubChem SID: 24863546; 162243715
• PubChem CID: 2733328

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1710873
• LogD (pH = 7.4): 2.1710873
• Log P: 2.1710873
• Molar Refractivity: 36.9791 cm^3
• Polarizability: 14.582937 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-90 °C/10 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.252 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.453(lit.)

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: 26-27-36/37/39-45
• 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

Product Information

• Purity: 97%
• Linear Formula: ClCO2(CH2)4Cl

DETAILS

Sigma Aldrich - 378178

Packaging
5 mL in glass bottle