3-chlorobut-1-ene

• ChemBase ID: 140160
• Molecular Formular: C4H7Cl
• Molecular Mass: 90.55138
• Monoisotopic Mass: 90.0236279
• SMILES: CC(C=C)Cl
• Canonical SMILES: CC(C=C)Cl
• InChI: InChI=1S/C4H7Cl/c1-3-4(2)5/h3-4H,1H2,2H3
• InChIKey: VZGLVCFVUREVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorobut-1-ene
• IUPAC Traditional name: 3-chloro-1-butene
• Synonyms: 3-Chloro-1-butene; 3-氯-1-丁烯

Database IDs

• CAS Number: 563-52-0
• MDL Number: MFCD00000869
• Beilstein Number: 1679232
• PubChem SID: 24892545; 162234404
• PubChem CID: 11242

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9838396
• LogD (pH = 7.4): 1.9838396
• Log P: 1.9838396
• Molar Refractivity: 24.8938 cm^3
• Polarizability: 9.672934 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-65 °C(lit.)
• Flash Point: -16.6 °F; -27 °C
• Density: 0.9 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.419(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-43
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H317
• GHS Precautionary statements: P210-P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 97%
• Contains: sodium/potassium carbonate as stabilizer
• Linear Formula: CH3CHClCH=CH2

DETAILS

Sigma Aldrich - C29002

Packaging
5, 100 mL in glass bottle