bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride

• ChemBase ID: 30117
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: C1(C2C=CC(C1)C2)C(=O)Cl
• Canonical SMILES: ClC(=O)C1CC2CC1C=C2
• InChI: InChI=1S/C8H9ClO/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2
• InChIKey: HXYXVFUUHSZSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
• IUPAC Traditional name: bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
• Synonyms: Bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride

Database IDs

• MDL Number: MFCD00182631
• PubChem SID: 160993424
• PubChem CID: 98233

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7273082
• LogD (pH = 7.4): 1.7273082
• Log P: 1.7273082
• Molar Refractivity: 41.515 cm^3
• Polarizability: 15.71376 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false