4-bromo-2,5-dimethylphenol

• ChemBase ID: 91633
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: Oc1c(cc(c(c1)C)Br)C
• Canonical SMILES: Cc1cc(Br)c(cc1O)C
• InChI: InChI=1S/C8H9BrO/c1-5-4-8(10)6(2)3-7(5)9/h3-4,10H,1-2H3
• InChIKey: LZKYUWXZSBYMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-dimethylphenol
• IUPAC Traditional name: 4-bromo-2,5-dimethylphenol
• Synonyms: 4-Bromo-2,5-dimethylphenol 98%; 4-bromo-2,5-dimethylphenol

Database IDs

• CAS Number: 85223-93-4
• MDL Number: MFCD00029746
• PubChem SID: 162078332
• PubChem CID: 13974657

CALCULATED PROPERTIES

• Acid pKa: 9.564244
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4652386
• LogD (pH = 7.4): 3.462327
• Log P: 3.465276
• Molar Refractivity: 45.7441 cm^3
• Polarizability: 17.259201 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-89°C
• Hydrophobicity(logP): 3.583

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%