propyl chloroformate

• ChemBase ID: 138205
• Molecular Formular: C4H7ClO2
• Molecular Mass: 122.55018
• Monoisotopic Mass: 122.01345714
• SMILES: CCCOC(=O)Cl
• Canonical SMILES: CCCOC(=O)Cl
• InChI: InChI=1S/C4H7ClO2/c1-2-3-7-4(5)6/h2-3H2,1H3
• InChIKey: QQKDTTWZXHEGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl chloroformate
• IUPAC Traditional name: propyl chloroformate
• Synonyms: Propyl chloroformate; 氯甲酸丙酯

Database IDs

• CAS Number: 109-61-5
• EC Number: 203-687-7
• MDL Number: MFCD00000649
• PubChem SID: 162232463; 24854996
• PubChem CID: 7998

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8086054
• LogD (pH = 7.4): 1.8086054
• Log P: 1.8086054
• Molar Refractivity: 27.3984 cm^3
• Polarizability: 10.845486 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-106 °C(lit.)
• Flash Point: 29 °C; 84.2 °F
• Density: 1.09 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.404(lit.)
• Vapor Pressure: 0.87 psi ( 20 °C)

Safety Information

• RTECS: LQ6830000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2740
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 11-23-34
• Safety Statements: 16-26-36-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314-H331
• GHS Precautionary statements: P210-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 2740 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: ClCO2CH2CH2CH3

DETAILS

Sigma Aldrich - 249467

Packaging
25, 100 g in glass bottle