(2-bromo-4-fluorophenyl)methanol

• ChemBase ID: 99598
• Molecular Formular: C7H6BrFO
• Molecular Mass: 205.0243432
• Monoisotopic Mass: 203.95860503
• SMILES: OCc1c(cc(cc1)F)Br
• Canonical SMILES: OCc1ccc(cc1Br)F
• InChI: InChI=1S/C7H6BrFO/c8-7-3-6(9)2-1-5(7)4-10/h1-3,10H,4H2
• InChIKey: XGAMLBPEVCLQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-4-fluorophenyl)methanol
• IUPAC Traditional name: (2-bromo-4-fluorophenyl)methanol
• Synonyms: (2-Bromo-4-fluorophenyl)methanol; 2-Bromo-4-fluorobenzyl alcohol; (2-bromo-4-fluorophenyl)methanol

Database IDs

• CAS Number: 229027-89-8
• MDL Number: MFCD00672925
• PubChem SID: 162085861
• PubChem CID: 2773347

CALCULATED PROPERTIES

• Acid pKa: 14.742421
• 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: 15.454168 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.11

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%