(2-bromo-5-chlorophenyl)methanol

• ChemBase ID: 180226
• Molecular Formular: C7H6BrClO
• Molecular Mass: 221.47894
• Monoisotopic Mass: 219.92905449
• SMILES: c1(c(ccc(c1)Cl)Br)CO
• Canonical SMILES: OCc1cc(Cl)ccc1Br
• InChI: InChI=1S/C7H6BrClO/c8-7-2-1-6(9)3-5(7)4-10/h1-3,10H,4H2
• InChIKey: YOLUSOFTODTRQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-5-chlorophenyl)methanol
• IUPAC Traditional name: (2-bromo-5-chlorophenyl)methanol
• Synonyms: 2-bromo-5-chlorobenzyl alcohol

Database IDs

• CAS Number: 145691-59-4
• PubChem SID: 164236136
• PubChem CID: 23363134

CALCULATED PROPERTIES

• Acid pKa: 14.67827
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5786934
• LogD (pH = 7.4): 2.5786934
• Log P: 2.5786934
• Molar Refractivity: 45.3015 cm^3
• Polarizability: 17.572191 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true