4,5-difluoro-2-methylphenol

• ChemBase ID: 180190
• Molecular Formular: C7H6F2O
• Molecular Mass: 144.1187464
• Monoisotopic Mass: 144.03867125
• SMILES: c1c(c(cc(c1O)C)F)F
• Canonical SMILES: Oc1cc(F)c(cc1C)F
• InChI: InChI=1S/C7H6F2O/c1-4-2-5(8)6(9)3-7(4)10/h2-3,10H,1H3
• InChIKey: IPSPOLUTNBCTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluoro-2-methylphenol
• IUPAC Traditional name: 4,5-difluoro-2-methylphenol
• Synonyms: 4,5-Difluoro-2-methylphenol

Database IDs

• CAS Number: 704884-76-4
• PubChem SID: 164236100
• PubChem CID: 12147287

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.681078
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4682214
• LogD (pH = 7.4): 2.446482
• Log P: 2.4685059
• Molar Refractivity: 33.5129 cm^3
• Polarizability: 12.169231 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0