5-fluoro-2-hydroxybenzonitrile

• ChemBase ID: 71226
• Molecular Formular: C7H4FNO
• Molecular Mass: 137.1111632
• Monoisotopic Mass: 137.02769197
• SMILES: C(#N)c1c(ccc(c1)F)O
• Canonical SMILES: N#Cc1cc(F)ccc1O
• InChI: InChI=1S/C7H4FNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H
• InChIKey: MWLKQSIMPLORKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-hydroxybenzonitrile
• IUPAC Traditional name: 5-fluoro-2-hydroxybenzonitrile
• Synonyms: 5-Fluoro-2-hydroxybenzonitrile

Database IDs

• CAS Number: 91407-41-9
• MDL Number: MFCD11846513
• PubChem SID: 162103594
• PubChem CID: 12919291

CALCULATED PROPERTIES

• Acid pKa: 7.8320503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6664761
• LogD (pH = 7.4): 1.5329859
• Log P: 1.6684786
• Molar Refractivity: 33.9769 cm^3
• Polarizability: 12.484104 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%