1-bromo-4-(2-methylbutan-2-yl)benzene

• ChemBase ID: 242577
• Molecular Formular: C11H15Br
• Molecular Mass: 227.1408
• Monoisotopic Mass: 226.03571248
• SMILES: C(c1ccc(cc1)Br)(CC)(C)C
• Canonical SMILES: CCC(c1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C11H15Br/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8H,4H2,1-3H3
• InChIKey: YCXZAZLODXDXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(2-methylbutan-2-yl)benzene
• IUPAC Traditional name: 1-bromo-4-(2-methylbutan-2-yl)benzene
• Synonyms: 1-bromo-4-(2-methylbutan-2-yl)benzene

Database IDs

• MDL Number: MFCD00028024
• PubChem SID: 164298487
• PubChem CID: 12900989

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.731623
• LogD (pH = 7.4): 4.731623
• Log P: 4.731623
• Molar Refractivity: 56.9477 cm^3
• Polarizability: 22.136116 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.36

Product Information

• Purity: 95%