(2-bromo-4,5-difluorophenyl)methanol

• ChemBase ID: 97870
• Molecular Formular: C7H5BrF2O
• Molecular Mass: 223.0148064
• Monoisotopic Mass: 221.94918322
• SMILES: OCc1c(cc(c(c1)F)F)Br
• Canonical SMILES: OCc1cc(F)c(cc1Br)F
• InChI: InChI=1S/C7H5BrF2O/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2,11H,3H2
• InChIKey: PXNMZIPQCOVDEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-4,5-difluorophenyl)methanol
• IUPAC Traditional name: (2-bromo-4,5-difluorophenyl)methanol
• Synonyms: (2-Bromo-4,5-difluorophenyl)methanol; 2-Bromo-4,5-difluorobenzyl alcohol

Database IDs

• CAS Number: 476620-55-0
• PubChem SID: 162084390
• PubChem CID: 57518297

CALCULATED PROPERTIES

• Acid pKa: 14.583211
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2600524
• LogD (pH = 7.4): 2.2600524
• Log P: 2.2600524
• Molar Refractivity: 40.9295 cm^3
• Polarizability: 15.369081 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-76°C

Safety Information

• Storage Warning: Irritant/Light Sensitive