4-bromo-2-(propan-2-yl)phenol

• ChemBase ID: 54753
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: c1(c(ccc(c1)Br)O)C(C)C
• Canonical SMILES: Brc1ccc(c(c1)C(C)C)O
• InChI: InChI=1S/C9H11BrO/c1-6(2)8-5-7(10)3-4-9(8)11/h3-6,11H,1-2H3
• InChIKey: IRIAFTMIYRJHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(propan-2-yl)phenol
• IUPAC Traditional name: 4-bromo-2-isopropylphenol
• Synonyms: 4-bromo-2-(propan-2-yl)phenol; 4-Bromo-2-isopropylphenol

Database IDs

• MDL Number: MFCD00040203
• PubChem SID: 162059516
• PubChem CID: 14793482

CALCULATED PROPERTIES

• Acid pKa: 9.582074
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6834066
• LogD (pH = 7.4): 3.680612
• Log P: 3.6834424
• Molar Refractivity: 49.8525 cm^3
• Polarizability: 19.14378 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 3.862

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%