2-fluoro-5-hydroxybenzonitrile

• ChemBase ID: 45217
• Molecular Formular: C7H4FNO
• Molecular Mass: 137.1111632
• Monoisotopic Mass: 137.02769197
• SMILES: c1(C#N)c(ccc(c1)O)F
• Canonical SMILES: N#Cc1cc(O)ccc1F
• InChI: InChI=1S/C7H4FNO/c8-7-2-1-6(10)3-5(7)4-9/h1-3,10H
• InChIKey: HFLYBTRQFOKYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-hydroxybenzonitrile
• IUPAC Traditional name: 2-fluoro-5-hydroxybenzonitrile
• Synonyms: 3-Cyano-4-fluorophenol; 2-Fluoro-5-hydroxybenzonitrile 98%; 2-Fluoro-5-hydroxybenzenecarbonitrile

Database IDs

• CAS Number: 104798-53-0
• MDL Number: MFCD11846514
• PubChem SID: 162049980
• PubChem CID: 22612410

CALCULATED PROPERTIES

• Acid pKa: 8.261883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6677325
• LogD (pH = 7.4): 1.6129211
• Log P: 1.6684786
• Molar Refractivity: 33.9769 cm^3
• Polarizability: 12.483418 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C; 98-108°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%