2-chloroprop-2-en-1-yl acetate

• ChemBase ID: 140201
• Molecular Formular: C5H7ClO2
• Molecular Mass: 134.56088
• Monoisotopic Mass: 134.01345714
• SMILES: CC(=O)OCC(=C)Cl
• Canonical SMILES: ClC(=C)COC(=O)C
• InChI: InChI=1S/C5H7ClO2/c1-4(6)3-8-5(2)7/h1,3H2,2H3
• InChIKey: NPAGADDDGUIURB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroprop-2-en-1-yl acetate
• IUPAC Traditional name: 2-chloroprop-2-en-1-yl acetate
• Synonyms: 2-Chloroallyl acetate; 2-氯烯丙基乙酸酯

Database IDs

• CAS Number: 692-72-8
• MDL Number: MFCD00010600
• PubChem SID: 162234445
• PubChem CID: 241750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8905613
• LogD (pH = 7.4): 0.8905613
• Log P: 0.8905613
• Molar Refractivity: 31.2917 cm^3
• Polarizability: 12.369808 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145 °C(lit.)
• Flash Point: 118.4 °F; 48 °C
• Density: 1.121 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.437(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-34-36/37
• Safety Statements: 16-26-27-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314-H335
• 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 2920 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H7ClO2

DETAILS

Sigma Aldrich - 290777

Application
Alkylating agent