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

• ChemBase ID: 21890
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: c1(cc(ccc1O)C(CC)C)Br
• Canonical SMILES: CCC(c1ccc(c(c1)Br)O)C
• InChI: InChI=1S/C10H13BrO/c1-3-7(2)8-4-5-10(12)9(11)6-8/h4-7,12H,3H2,1-2H3
• InChIKey: ZAINGYFRUOVIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(butan-2-yl)phenol
• IUPAC Traditional name: 2-bromo-4-(sec-butyl)phenol
• Synonyms: 2-Bromo-4-(sec-butyl)phenol

Database IDs

• MDL Number: MFCD09029082
• PubChem SID: 160985197
• PubChem CID: 16641280

CALCULATED PROPERTIES

• Acid pKa: 8.42219
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.127495
• LogD (pH = 7.4): 4.088852
• Log P: 4.1280107
• Molar Refractivity: 54.4535 cm^3
• Polarizability: 20.970236 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false