(4-bromo-2,3,6-trifluorophenyl)methanol

• ChemBase ID: 100092
• Molecular Formular: C7H4BrF3O
• Molecular Mass: 241.0052696
• Monoisotopic Mass: 239.93976141
• SMILES: OCc1c(c(c(cc1F)Br)F)F
• Canonical SMILES: OCc1c(F)cc(c(c1F)F)Br
• InChI: InChI=1S/C7H4BrF3O/c8-4-1-5(9)3(2-12)6(10)7(4)11/h1,12H,2H2
• InChIKey: CJGOKVYRNUALRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2,3,6-trifluorophenyl)methanol
• IUPAC Traditional name: (4-bromo-2,3,6-trifluorophenyl)methanol
• Synonyms: 4-Bromo-2,3,6-trifluorobenzyl alcohol

Database IDs

• MDL Number: MFCD03094469
• PubChem SID: 162086416
• PubChem CID: 2773416

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.4027543
• Log P: 2.4027545
• Molar Refractivity: 41.1459 cm^3
• Polarizability: 15.337938 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.828578
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4027545

PROPERTIES

Safety Information

• Storage Warning: Irritant