1-chlorohept-3-ene

• ChemBase ID: 243985
• Molecular Formular: C7H13Cl
• Molecular Mass: 132.63112
• Monoisotopic Mass: 132.0705781
• SMILES: C(=C\CCCl)/CCC
• Canonical SMILES: CCC/C=C/CCCl
• InChI: InChI=1S/C7H13Cl/c1-2-3-4-5-6-7-8/h4-5H,2-3,6-7H2,1H3
• InChIKey: QYKUIEXHAJUFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chlorohept-3-ene
• IUPAC Traditional name: 1-chlorohept-3-ene
• Synonyms: 1-chlorohept-3-ene

Database IDs

• MDL Number: MFCD19236844
• PubChem SID: 164299895
• PubChem CID: 12563940

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1316981
• LogD (pH = 7.4): 3.1316981
• Log P: 3.1316981
• Molar Refractivity: 40.1055 cm^3
• Polarizability: 15.195915 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.626

Product Information

• Purity: 95%