(1-bromo-2-methylpropyl)benzene

• ChemBase ID: 237040
• Molecular Formular: C10H13Br
• Molecular Mass: 213.11422
• Monoisotopic Mass: 212.02006242
• SMILES: C(c1ccccc1)(Br)C(C)C
• Canonical SMILES: BrC(c1ccccc1)C(C)C
• InChI: InChI=1S/C10H13Br/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8,10H,1-2H3
• InChIKey: RHGAFWACIZXDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-bromo-2-methylpropyl)benzene
• IUPAC Traditional name: (1-bromo-2-methylpropyl)benzene
• Synonyms: (1-bromo-2-methylpropyl)benzene

Database IDs

• MDL Number: MFCD12783964
• PubChem SID: 164292950
• PubChem CID: 12705531

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0500536
• LogD (pH = 7.4): 4.0500536
• Log P: 4.0500536
• Molar Refractivity: 52.3228 cm^3
• Polarizability: 20.286793 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.381

Product Information

• Purity: 95%