(3-bromo-2-fluorophenyl)methanol

• ChemBase ID: 44413
• Molecular Formular: C7H6BrFO
• Molecular Mass: 205.0243432
• Monoisotopic Mass: 203.95860503
• SMILES: c1(c(CO)cccc1Br)F
• Canonical SMILES: OCc1cccc(c1F)Br
• InChI: InChI=1S/C7H6BrFO/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2
• InChIKey: LIZLYZVAYZQVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2-fluorophenyl)methanol
• IUPAC Traditional name: (3-bromo-2-fluorophenyl)methanol
• Synonyms: (3-Bromo-2-fluorophenyl)methanol; (3-Bromo-2-fluorophenyl)methanol; 3-Bromo-2-fluorobenzyl alcohol 98%; (3-Bromo-2-fluoro-phenyl)-methanol

Database IDs

• CAS Number: 261723-32-4
• MDL Number: MFCD09842441
• PubChem SID: 162049176
• PubChem CID: 26985646

CALCULATED PROPERTIES

• Acid pKa: 14.454609
• 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: 15.45948 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 104-108°C/4mm

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%