(3-bromo-5-fluorophenyl)methanol

• ChemBase ID: 94814
• Molecular Formular: C7H6BrFO
• Molecular Mass: 205.0243432
• Monoisotopic Mass: 203.95860503
• SMILES: OCc1cc(cc(c1)F)Br
• Canonical SMILES: OCc1cc(F)cc(c1)Br
• InChI: InChI=1S/C7H6BrFO/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
• InChIKey: KQWBQTOZXPPFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-5-fluorophenyl)methanol
• IUPAC Traditional name: (3-bromo-5-fluorophenyl)methanol
• Synonyms: 3-Bromo-5-fluorobenzyl alcohol 98%; (3-bromo-5-fluorophenyl)methanol; 3-BROMO-5-FLUOROBENZYL ALCOHOL

Database IDs

• CAS Number: 216755-56-5
• MDL Number: MFCD04116320
• PubChem SID: 162081468
• PubChem CID: 2769402

CALCULATED PROPERTIES

• Acid pKa: 14.757444
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1173506
• LogD (pH = 7.4): 2.1173506
• Log P: 2.1173506
• Molar Refractivity: 40.7131 cm^3
• Polarizability: 15.45332 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.11

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%