(5-bromopentyl)benzene

• ChemBase ID: 91990
• Molecular Formular: C11H15Br
• Molecular Mass: 227.1408
• Monoisotopic Mass: 226.03571248
• SMILES: BrCCCCCc1ccccc1
• Canonical SMILES: BrCCCCCc1ccccc1
• InChI: InChI=1S/C11H15Br/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2
• InChIKey: QICUPOFVENZWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromopentyl)benzene
• IUPAC Traditional name: (5-bromopentyl)benzene
• Synonyms: (5-Bromopent-1-yl)benzene; 1-Bromo-5-phenylpentane 95+%

Database IDs

• CAS Number: 14469-83-1
• MDL Number: MFCD01075177
• PubChem SID: 162078688
• PubChem CID: 285561

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3683505
• LogD (pH = 7.4): 4.3683505
• Log P: 4.3683505
• Molar Refractivity: 57.4664 cm^3
• Polarizability: 22.042225 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148°C/18mm
• Density: 1.230

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive