3-fluoro-5-hydroxybenzonitrile

• ChemBase ID: 288728
• Molecular Formular: C7H4FNO
• Molecular Mass: 137.1111632
• Monoisotopic Mass: 137.02769197
• SMILES: Oc1cc(cc(F)c1)C#N
• Canonical SMILES: N#Cc1cc(O)cc(c1)F
• InChI: InChI=1S/C7H4FNO/c8-6-1-5(4-9)2-7(10)3-6/h1-3,10H
• InChIKey: ATVNHLQIIAOSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-hydroxybenzonitrile
• IUPAC Traditional name: 3-fluoro-5-hydroxybenzonitrile
• Synonyms: 3-Fluoro-5-hydroxybenzonitrile

Database IDs

• CAS Number: 473923-95-4
• MDL Number: MFCD09972133
• PubChem SID: 180674259
• PubChem CID: 21949920

CALCULATED PROPERTIES

• Acid pKa: 7.4787655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.663974
• LogD (pH = 7.4): 1.4075991
• Log P: 1.6684786
• Molar Refractivity: 33.9769 cm^3
• Polarizability: 12.482325 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%