4-bromo-2-methyl-5-(propan-2-yl)phenol

• ChemBase ID: 41907
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: c1(cc(c(cc1Br)C)O)C(C)C
• Canonical SMILES: CC(c1cc(O)c(cc1Br)C)C
• InChI: InChI=1S/C10H13BrO/c1-6(2)8-5-10(12)7(3)4-9(8)11/h4-6,12H,1-3H3
• InChIKey: YDZJYFWYHBUUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methyl-5-(propan-2-yl)phenol
• IUPAC Traditional name: 4-bromo-5-isopropyl-2-methylphenol
• Synonyms: 4-Bromo-5-isopropyl-2-methylbenzenol

Database IDs

• CAS Number: 121665-99-4
• MDL Number: MFCD03791230
• PubChem SID: 162046670
• PubChem CID: 2764177

CALCULATED PROPERTIES

• Acid pKa: 9.520354
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1968226
• LogD (pH = 7.4): 4.1936026
• Log P: 4.1968637
• Molar Refractivity: 54.8937 cm^3
• Polarizability: 20.893425 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28 - 31 °C; 28-31°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%