3-chloropropyl chloroformate

• ChemBase ID: 151584
• Molecular Formular: C4H6Cl2O2
• Molecular Mass: 156.99524
• Monoisotopic Mass: 155.97448479
• SMILES: C(COC(=O)Cl)CCl
• Canonical SMILES: ClCCCOC(=O)Cl
• InChI: InChI=1S/C4H6Cl2O2/c5-2-1-3-8-4(6)7/h1-3H2
• InChIKey: MTXMEFUEBCFWCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropropyl chloroformate
• IUPAC Traditional name: 3-chloropropyl chloroformate
• Synonyms: 3-Chloropropyl chloroformate; 3-氯丙基氯甲酸酯

Database IDs

• CAS Number: 628-11-5
• MDL Number: MFCD02093717
• PubChem SID: 162245736; 24874022
• PubChem CID: 69399

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6537247
• LogD (pH = 7.4): 1.6537247
• Log P: 1.6537247
• Molar Refractivity: 32.3345 cm^3
• Polarizability: 12.783352 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 184-189 °C(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.302 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)
• Vapor Pressure: 0.15 mmHg ( 20 °C)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3277
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H331-H373
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P311
• 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)3Cl

DETAILS

Sigma Aldrich - 518468

Packaging
10 mL in glass bottle