cyclohex-3-ene-1-carbonyl chloride

• ChemBase ID: 297471
• Molecular Formular: C7H9ClO
• Molecular Mass: 144.59876
• Monoisotopic Mass: 144.03419259
• SMILES: C1CC(CC=C1)C(=O)Cl
• Canonical SMILES: ClC(=O)C1CCC=CC1
• InChI: InChI=1S/C7H9ClO/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2
• InChIKey: CXWMHIRIXVNVQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohex-3-ene-1-carbonyl chloride
• IUPAC Traditional name: cyclohex-3-ene-1-carbonyl chloride
• Synonyms: 3-Cyclohexene-1-carbonyl chloride; 环己-3-烯-1-甲酰氯

Database IDs

• CAS Number: 932-67-2
• MDL Number: MFCD00013780
• PubChem SID: 180683002
• PubChem CID: 523058

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0615644
• LogD (pH = 7.4): 2.0615644
• Log P: 2.0615644
• Molar Refractivity: 38.821 cm^3
• Polarizability: 14.597712 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 96%