(6-bromohexyl)benzene

• ChemBase ID: 91989
• Molecular Formular: C12H17Br
• Molecular Mass: 241.16738
• Monoisotopic Mass: 240.05136254
• SMILES: BrCCCCCCc1ccccc1
• Canonical SMILES: BrCCCCCCc1ccccc1
• InChI: InChI=1S/C12H17Br/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2
• InChIKey: RAOLIGFNQJMMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromohexyl)benzene
• IUPAC Traditional name: (6-bromohexyl)benzene
• Synonyms: (6-Bromohexyl)benzene; 1-Bromo-6-phenylhexane 98%; 6-Phenyl-n-hexyl bromide; 1-Bromo-6-phenylhexane; 1-(6-Bromohexyl)benzene; 1-溴-6-苯基己烷

Database IDs

• CAS Number: 27976-27-8
• MDL Number: MFCD00236022
• Beilstein Number: 2207649
• PubChem SID: 162078687
• PubChem CID: 561788

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.812919
• LogD (pH = 7.4): 4.812919
• Log P: 4.812919
• Molar Refractivity: 62.0674 cm^3
• Polarizability: 23.874388 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-118°C/6mm
• Refractive Index: 1.5295

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%