2-bromo-4,6-dimethylphenol

• ChemBase ID: 43186
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: c1(c(c(cc(c1)C)C)O)Br
• Canonical SMILES: Cc1cc(C)c(c(c1)Br)O
• InChI: InChI=1S/C8H9BrO/c1-5-3-6(2)8(10)7(9)4-5/h3-4,10H,1-2H3
• InChIKey: CZZYAIIAXDTWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,6-dimethylphenol
• IUPAC Traditional name: 2-bromo-4,6-dimethylphenol
• Synonyms: 2-Bromo-4,6-dimethylphenol; 2-Bromo-4,6-dimethylbenzenol

Database IDs

• CAS Number: 15191-36-3
• MDL Number: MFCD08443978
• PubChem SID: 162047949
• PubChem CID: 299976

CALCULATED PROPERTIES

• Log P: 3.465276
• Molar Refractivity: 45.7441 cm^3
• Polarizability: 17.264862 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 8.881863
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4650967
• LogD (pH = 7.4): 3.4512722

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%