1-bromo-4-(2-methylpropyl)benzene

• ChemBase ID: 11834
• Molecular Formular: C10H13Br
• Molecular Mass: 213.11422
• Monoisotopic Mass: 212.02006242
• SMILES: c1(ccc(cc1)CC(C)C)Br
• Canonical SMILES: CC(Cc1ccc(cc1)Br)C
• InChI: InChI=1S/C10H13Br/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8H,7H2,1-2H3
• InChIKey: BVBHVVRVSMBCPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(2-methylpropyl)benzene
• IUPAC Traditional name: 1-bromo-4-(2-methylpropyl)benzene
• Synonyms: 1-Bromo-4-isobutylbenzene; 1-Bromo-4-(2-methylprop-1-yl)benzene

Database IDs

• CAS Number: 2051-99-2
• MDL Number: MFCD03425886
• PubChem SID: 160975141
• PubChem CID: 3789018

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4315763
• LogD (pH = 7.4): 4.4315763
• Log P: 4.4315763
• Molar Refractivity: 52.4726 cm^3
• Polarizability: 20.30688 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%