2,6-difluoro-4-hydroxybenzonitrile

• ChemBase ID: 100149
• Molecular Formular: C7H3F2NO
• Molecular Mass: 155.1016264
• Monoisotopic Mass: 155.01827016
• SMILES: N#Cc1c(cc(cc1F)O)F
• Canonical SMILES: N#Cc1c(F)cc(cc1F)O
• InChI: InChI=1S/C7H3F2NO/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2,11H
• InChIKey: KEIYYIGMDPTAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 123843-57-2; 1193-72-2
• MDL Number: MFCD03094499
• PubChem SID: 162086373
• PubChem CID: 2778774

CALCULATED PROPERTIES

• Acid pKa: 6.266894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7431545
• LogD (pH = 7.4): 0.68865955
• Log P: 1.8111806
• Molar Refractivity: 34.1933 cm^3
• Polarizability: 12.315764 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%; 98%