2-fluoro-5-(hydroxymethyl)benzonitrile

• ChemBase ID: 54652
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: c1(C#N)c(ccc(c1)CO)F
• Canonical SMILES: OCc1ccc(c(c1)C#N)F
• InChI: InChI=1S/C8H6FNO/c9-8-2-1-6(5-11)3-7(8)4-10/h1-3,11H,5H2
• InChIKey: OOVBMNHJMJKTRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(hydroxymethyl)benzonitrile
• IUPAC Traditional name: 2-fluoro-5-(hydroxymethyl)benzonitrile
• Synonyms: 3-Cyano-4-fluorobenzyl alcohol; 2-Fluoro-5-(hydroxymethyl)benzonitrile

Database IDs

• CAS Number: 227609-85-0
• MDL Number: MFCD03094340
• PubChem SID: 162059415
• PubChem CID: 2773934

CALCULATED PROPERTIES

• Acid pKa: 14.821881
• 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: 14.314669 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47 °C; 45-47°C

Safety Information

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

Product Information

• Purity: >95%