(5-bromo-2-chlorophenyl)methanol

• ChemBase ID: 146196
• Molecular Formular: C7H6BrClO
• Molecular Mass: 221.47894
• Monoisotopic Mass: 219.92905449
• SMILES: c1cc(c(cc1Br)CO)Cl
• Canonical SMILES: OCc1cc(Br)ccc1Cl
• InChI: InChI=1S/C7H6BrClO/c8-6-1-2-7(9)5(3-6)4-10/h1-3,10H,4H2
• InChIKey: SCHBQPIVMBDOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-chlorophenyl)methanol
• IUPAC Traditional name: (5-bromo-2-chlorophenyl)methanol
• Synonyms: 5-Bromo-2-chlorobenzyl alcohol; 5-溴-2-氯苯甲醇

Database IDs

• CAS Number: 149965-40-2
• MDL Number: MFCD02683548
• PubChem SID: 162240395; 24874506
• PubChem CID: 5074766

CALCULATED PROPERTIES

• Acid pKa: 14.6442585
• 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: 17.576025 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-96 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: BrC6H3(Cl)CH2OH

DETAILS

Sigma Aldrich - 525723

Packaging
5 g in glass bottle