(7-bromoheptyl)benzene

• ChemBase ID: 91988
• Molecular Formular: C13H19Br
• Molecular Mass: 255.19396
• Monoisotopic Mass: 254.06701261
• SMILES: BrCCCCCCCc1ccccc1
• Canonical SMILES: BrCCCCCCCc1ccccc1
• InChI: InChI=1S/C13H19Br/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,1-3,5,8-9,12H2
• InChIKey: ASLQYSAHLPRDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-bromoheptyl)benzene
• IUPAC Traditional name: (7-bromoheptyl)benzene
• Synonyms: 1-Bromo-7-phenylheptane 97%

Database IDs

• CAS Number: 78573-85-0
• MDL Number: MFCD02093564
• PubChem SID: 162078686
• PubChem CID: 2735603

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.257488
• LogD (pH = 7.4): 5.257488
• Log P: 5.257488
• Molar Refractivity: 66.6684 cm^3
• Polarizability: 25.708355 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant