3,5-difluoro-2-hydroxybenzonitrile

• ChemBase ID: 94032
• Molecular Formular: C7H3F2NO
• Molecular Mass: 155.1016264
• Monoisotopic Mass: 155.01827016
• SMILES: N#Cc1c(c(cc(c1)F)F)O
• Canonical SMILES: N#Cc1cc(F)cc(c1O)F
• InChI: InChI=1S/C7H3F2NO/c8-5-1-4(3-10)7(11)6(9)2-5/h1-2,11H
• InChIKey: QSUYDDDUPBMYHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-2-hydroxybenzonitrile
• IUPAC Traditional name: 3,5-difluoro-2-hydroxybenzonitrile
• Synonyms: 2-Cyano-4,6-difluorophenol; 3,5-Difluoro-2-hydroxybenzonitrile

Database IDs

• CAS Number: 862088-17-3
• MDL Number: MFCD08275288
• PubChem SID: 162080687
• PubChem CID: 23148958

CALCULATED PROPERTIES

• Acid pKa: 6.9093127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.794733
• LogD (pH = 7.4): 1.2109637
• Log P: 1.8111806
• Molar Refractivity: 34.1933 cm^3
• Polarizability: 12.316223 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant