prop-1-en-2-yl chloroformate

• ChemBase ID: 137161
• Molecular Formular: C4H5ClO2
• Molecular Mass: 120.5343
• Monoisotopic Mass: 119.99780708
• SMILES: CC(=C)OC(=O)Cl
• Canonical SMILES: CC(=C)OC(=O)Cl
• InChI: InChI=1S/C4H5ClO2/c1-3(2)7-4(5)6/h1H2,2H3
• InChIKey: AMMGCGVWJMRTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-1-en-2-yl chloroformate
• IUPAC Traditional name: prop-1-en-2-yl chloroformate
• Synonyms: Isopropenyl chloroformate; 氯甲酸异丙烯酯

Database IDs

• CAS Number: 57933-83-2
• EC Number: 261-018-4
• MDL Number: MFCD00037083
• Beilstein Number: 1747630
• PubChem SID: 24853867; 162231426; 24859923
• PubChem CID: 93846

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5062889
• LogD (pH = 7.4): 1.5062889
• Log P: 1.5062889
• Molar Refractivity: 27.6371 cm^3
• Polarizability: 10.592641 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93 °C/746 mmHg(lit.)
• Flash Point: 10 °C; 50 °F
• Density: 1.103 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.414; n20/D 1.414(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 3390
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 11-23/24/25-34-36/37
• Safety Statements: 16-26-27-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H314-H335; H225-H301-H311-H314-H331-H335
• GHS Precautionary statements: P210-P261-P280-P301 + P310-P305 + P351 + P338-P310; 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 3390 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Contains: ~0.01% BHT as stabilizer
• Linear Formula: ClCO2C(CH3)=CH2

DETAILS

Sigma Aldrich - 330949

Packaging
1, 5, 25 g in glass bottle

Sigma Aldrich - 23195

Other Notes
Reagent for the activation of carboxylic acids for esterification and peptide coupling1,2,3,4