4-fluoro-3-hydroxybenzonitrile

• ChemBase ID: 70694
• Molecular Formular: C7H4FNO
• Molecular Mass: 137.1111632
• Monoisotopic Mass: 137.02769197
• SMILES: C(#N)c1cc(c(cc1)F)O
• Canonical SMILES: N#Cc1ccc(c(c1)O)F
• InChI: InChI=1S/C7H4FNO/c8-6-2-1-5(4-9)3-7(6)10/h1-3,10H
• InChIKey: LKTBMKIXEOGAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-hydroxybenzonitrile
• IUPAC Traditional name: 4-fluoro-3-hydroxybenzonitrile
• Synonyms: 4-Fluoro-3-hydroxybenzonitrile; 4-Fluoro-3-hydroxybenzonitrile 98%

Database IDs

• CAS Number: 186590-04-5
• MDL Number: MFCD08689519
• PubChem SID: 162036407
• PubChem CID: 20776981

CALCULATED PROPERTIES

• Acid pKa: 7.3433704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.662345
• LogD (pH = 7.4): 1.3422556
• Log P: 1.6684786
• Molar Refractivity: 33.9769 cm^3
• Polarizability: 12.482056 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-72°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%