(2-bromo-5-tert-butylphenyl)methanol

• ChemBase ID: 180083
• Molecular Formular: C11H15BrO
• Molecular Mass: 243.1402
• Monoisotopic Mass: 242.0306271
• SMILES: C(c1c(ccc(c1)C(C)(C)C)Br)O
• Canonical SMILES: OCc1cc(ccc1Br)C(C)(C)C
• InChI: InChI=1S/C11H15BrO/c1-11(2,3)9-4-5-10(12)8(6-9)7-13/h4-6,13H,7H2,1-3H3
• InChIKey: NYILPGNROQEGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-5-tert-butylphenyl)methanol
• IUPAC Traditional name: (2-bromo-5-tert-butylphenyl)methanol
• Synonyms: 2-Bromo-5-(tert-butyl)benzyl alcohol

Database IDs

• CAS Number: 875664-30-5
• PubChem SID: 164235993
• PubChem CID: 66545375

CALCULATED PROPERTIES

• Acid pKa: 14.818149
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.519705
• LogD (pH = 7.4): 3.5197048
• Log P: 3.519705
• Molar Refractivity: 59.1626 cm^3
• Polarizability: 22.79652 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true