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

• ChemBase ID: 21819
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: c1(cc(ccc1O)C(C)C)Br
• Canonical SMILES: CC(c1ccc(c(c1)Br)O)C
• InChI: InChI=1S/C9H11BrO/c1-6(2)7-3-4-9(11)8(10)5-7/h3-6,11H,1-2H3
• InChIKey: BHZOYEUHMVUPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08700373
• PubChem SID: 160985126
• PubChem CID: 14969173

CALCULATED PROPERTIES

• Acid pKa: 8.433482
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6829395
• LogD (pH = 7.4): 3.6452444
• Log P: 3.6834424
• Molar Refractivity: 49.8525 cm^3
• Polarizability: 19.149643 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false