2-fluoro-4-(hydroxymethyl)benzonitrile

• ChemBase ID: 43395
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: c1c(c(cc(c1)CO)F)C#N
• Canonical SMILES: OCc1ccc(c(c1)F)C#N
• InChI: InChI=1S/C8H6FNO/c9-8-3-6(5-11)1-2-7(8)4-10/h1-3,11H,5H2
• InChIKey: WLQHJQUGYACADR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(hydroxymethyl)benzonitrile
• IUPAC Traditional name: 2-fluoro-4-(hydroxymethyl)benzonitrile
• Synonyms: 4-Cyano-3-fluorobenzyl alcohol; 2-Fluoro-4-(hydroxymethyl)benzonitrile; 2-Fluoro-4-(hydroxymethyl)benzenecarbonitrile

Database IDs

• CAS Number: 222978-02-1
• MDL Number: MFCD08236861
• PubChem SID: 162048158
• PubChem CID: 11829631

CALCULATED PROPERTIES

• Acid pKa: 14.7769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2046942
• LogD (pH = 7.4): 1.2046942
• Log P: 1.2046942
• Molar Refractivity: 38.8119 cm^3
• Polarizability: 14.314581 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C

Safety Information

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

Product Information

• Purity: >90%; 95+%; 98%