prop-2-en-1-yl chloroformate

• ChemBase ID: 89664
• Molecular Formular: C4H5ClO2
• Molecular Mass: 120.5343
• Monoisotopic Mass: 119.99780708
• SMILES: O(CC=C)C(=O)Cl
• Canonical SMILES: ClC(=O)OCC=C
• InChI: InChI=1S/C4H5ClO2/c1-2-3-7-4(5)6/h2H,1,3H2
• InChIKey: CAEWJEXPFKNBQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl chloroformate; chloro(prop-2-en-1-yloxy)methanone
• IUPAC Traditional name: prop-2-en-1-yl chloroformate; allyl chlorocarbonate
• Synonyms: Allyl chloroformate; Allyl chlorocarbonate; allyl carbonochloridate; 氯甲酸烯丙酯

Database IDs

• CAS Number: 2937-50-0
• EC Number: 220-916-6
• MDL Number: MFCD00000648
• Beilstein Number: 773915
• PubChem SID: 162076527; 24854549
• PubChem CID: 18052

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6605248
• LogD (pH = 7.4): 1.6605248
• Log P: 1.6605248
• Molar Refractivity: 27.2885 cm^3
• Polarizability: 10.591864 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: ~27 °C/11 mmHg(lit.); ca. 27°C/11mm
• Flash Point: 31 °C; 87.8 °F
• Density: 1.134 g/mL at 20 °C(lit.); 1.135 g/mL at 20 °C
• Refractive Index: n20/D 1.422(lit.); n20/D 1.423
• Vapor Pressure: 3.67 psi ( 20 °C)

Safety Information

• RTECS: LQ5775000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1722
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 10-22-26-34
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H314-H330
• GHS Precautionary statements: P260-P280-P284-P301 + P310-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 1722 6.1/PG 1
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: ClCOOCH2CH=CH2

DETAILS

Sigma Aldrich - 242306

Application
Reagent employed in ring-expanding allylation leading to 1,4-cycloheptanediones.1
Packaging
5, 100 g in glass bottle