1-(4-bromophenyl)-2-methylpropan-2-ol

• ChemBase ID: 269057
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: C(Cc1ccc(Br)cc1)(O)(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)Br)(O)C
• InChI: InChI=1S/C10H13BrO/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6,12H,7H2,1-2H3
• InChIKey: GXRFHTZJNUGYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-methylpropan-2-ol
• IUPAC Traditional name: 1-(4-bromophenyl)-2-methylpropan-2-ol
• Synonyms: 1-(4-bromophenyl)-2-methylpropan-2-ol

Database IDs

• MDL Number: MFCD12153131
• PubChem SID: 164324967
• PubChem CID: 316785

CALCULATED PROPERTIES

• Acid pKa: 15.280129
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9604616
• LogD (pH = 7.4): 2.9604616
• Log P: 2.9604616
• Molar Refractivity: 54.3087 cm^3
• Polarizability: 20.977264 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.904

Product Information

• Purity: 95%