[3-(difluoromethyl)phenyl]methanol

• ChemBase ID: 97827
• Molecular Formular: C8H8F2O
• Molecular Mass: 158.1453264
• Monoisotopic Mass: 158.05432132
• SMILES: OCc1cc(ccc1)C(F)F
• Canonical SMILES: OCc1cccc(c1)C(F)F
• InChI: InChI=1S/C8H8F2O/c9-8(10)7-3-1-2-6(4-7)5-11/h1-4,8,11H,5H2
• InChIKey: OSSWCETZVZILJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(difluoromethyl)phenyl]methanol
• IUPAC Traditional name: [3-(difluoromethyl)phenyl]methanol
• Synonyms: [3-(Difluoromethyl)phenyl]methanol; alpha,alpha-Difluoro-3-(hydroxymethyl)toluene; 3-(Hydroxymethyl)benzal fluoride; 3-(Difluoromethyl)benzyl alcohol

Database IDs

• CAS Number: 1309875-03-3
• MDL Number: MFCD19053257
• PubChem SID: 162084366
• PubChem CID: 53641584

CALCULATED PROPERTIES

• Acid pKa: 14.941972
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.594984
• LogD (pH = 7.4): 1.594984
• Log P: 1.594984
• Molar Refractivity: 37.9579 cm^3
• Polarizability: 14.105004 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

DETAILS

Apollo Scientific Ltd - PC49199

Packaged in Nalgene bottles