(3-bromobutyl)benzene

• ChemBase ID: 261722
• Molecular Formular: C10H13Br
• Molecular Mass: 213.11422
• Monoisotopic Mass: 212.02006242
• SMILES: C(c1ccccc1)CC(Br)C
• Canonical SMILES: CC(CCc1ccccc1)Br
• InChI: InChI=1S/C10H13Br/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
• InChIKey: BVPCLVMIRNEUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromobutyl)benzene
• IUPAC Traditional name: (3-bromobutyl)benzene
• Synonyms: (3-bromobutyl)benzene

Database IDs

• MDL Number: MFCD11180280
• PubChem SID: 164317632
• PubChem CID: 11020224

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.895788
• LogD (pH = 7.4): 3.895788
• Log P: 3.895788
• Molar Refractivity: 52.6832 cm^3
• Polarizability: 20.213871 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.081

Product Information

• Purity: 95%