(3-bromoprop-1-en-2-yl)benzene

• ChemBase ID: 235512
• Molecular Formular: C9H9Br
• Molecular Mass: 197.07176
• Monoisotopic Mass: 195.98876229
• SMILES: C(=C)(c1ccccc1)CBr
• Canonical SMILES: BrCC(=C)c1ccccc1
• InChI: InChI=1S/C9H9Br/c1-8(7-10)9-5-3-2-4-6-9/h2-6H,1,7H2
• InChIKey: RMMHOFFPGKSRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromoprop-1-en-2-yl)benzene
• IUPAC Traditional name: (3-bromoprop-1-en-2-yl)benzene
• Synonyms: (3-bromoprop-1-en-2-yl)benzene

Database IDs

• CAS Number: 3360-54-1
• MDL Number: MFCD09031921
• PubChem SID: 164291422
• PubChem CID: 234998

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2686584
• LogD (pH = 7.4): 3.2686584
• Log P: 3.2686584
• Molar Refractivity: 47.8355 cm^3
• Polarizability: 18.278584 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.118

Product Information

• Purity: 95%; 95+%