(8-bromooctyl)benzene

• ChemBase ID: 91991
• Molecular Formular: C14H21Br
• Molecular Mass: 269.22054
• Monoisotopic Mass: 268.08266267
• SMILES: BrCCCCCCCCc1ccccc1
• Canonical SMILES: BrCCCCCCCCc1ccccc1
• InChI: InChI=1S/C14H21Br/c15-13-9-4-2-1-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12H,1-4,6,9-10,13H2
• InChIKey: XGBMCFCZEKCCDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8-bromooctyl)benzene
• IUPAC Traditional name: (8-bromooctyl)benzene
• Synonyms: (8-Bromooct-1-yl)benzene; 1-Bromo-8-phenyloctane 95+%

Database IDs

• CAS Number: 54646-75-2
• MDL Number: MFCD01075178
• PubChem SID: 162078689
• PubChem CID: 563758

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.7020564
• LogD (pH = 7.4): 5.7020564
• Log P: 5.7020564
• Molar Refractivity: 71.2694 cm^3
• Polarizability: 27.543816 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant