1-bromocyclohept-1-ene

• ChemBase ID: 90166
• Molecular Formular: C7H11Br
• Molecular Mass: 175.06624
• Monoisotopic Mass: 174.00441235
• SMILES: BrC1=CCCCCC1
• Canonical SMILES: BrC1=CCCCCC1
• InChI: InChI=1S/C7H11Br/c8-7-5-3-1-2-4-6-7/h5H,1-4,6H2
• InChIKey: VYAZDEWSYBZNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromocyclohept-1-ene
• IUPAC Traditional name: 1-bromocyclohept-1-ene
• Synonyms: 1-Bromocyclohept-1-ene

Database IDs

• CAS Number: 18317-64-1
• PubChem SID: 162077006
• PubChem CID: 565318

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9956226
• LogD (pH = 7.4): 2.9956226
• Log P: 2.9956226
• Molar Refractivity: 41.0118 cm^3
• Polarizability: 15.336089 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 81-82°C°C/2mm

Safety Information

• Storage Warning: Irritant/Keep Cold