(2-bromo-5-methoxy-4-methylphenyl)methanol

• ChemBase ID: 112916
• Molecular Formular: C9H11BrO2
• Molecular Mass: 231.08644
• Monoisotopic Mass: 229.99424159
• SMILES: c1(c(cc(c(c1)OC)C)Br)CO
• Canonical SMILES: COc1cc(CO)c(cc1C)Br
• InChI: InChI=1S/C9H11BrO2/c1-6-3-8(10)7(5-11)4-9(6)12-2/h3-4,11H,5H2,1-2H3
• InChIKey: ROMVGEWQOADZHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-5-methoxy-4-methylphenyl)methanol
• IUPAC Traditional name: (2-bromo-5-methoxy-4-methylphenyl)methanol
• Synonyms: (2-bromo-5-methoxy-4-methylphenyl)methanol

Database IDs

• CAS Number: 57295-33-7
• MDL Number: MFCD21605749
• PubChem SID: 162097579
• PubChem CID: 12243691

CALCULATED PROPERTIES

• Acid pKa: 14.775187
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3303988
• LogD (pH = 7.4): 2.3303988
• Log P: 2.3303988
• Molar Refractivity: 52.0011 cm^3
• Polarizability: 19.899132 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99 °C

Product Information

• Purity: >97%