5-(cyanomethyl)-2-fluorobenzonitrile

• ChemBase ID: 69561
• Molecular Formular: C9H5FN2
• Molecular Mass: 160.1478032
• Monoisotopic Mass: 160.04367639
• SMILES: C(c1cc(c(cc1)F)C#N)C#N
• Canonical SMILES: N#CCc1ccc(c(c1)C#N)F
• InChI: InChI=1S/C9H5FN2/c10-9-2-1-7(3-4-11)5-8(9)6-12/h1-2,5H,3H2
• InChIKey: KRNCZBBJZSYHMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyanomethyl)-2-fluorobenzonitrile
• IUPAC Traditional name: 5-(cyanomethyl)-2-fluorobenzonitrile
• Synonyms: 3-Cyano-4-fluorobenzylcyanide

Database IDs

• CAS Number: 519059-09-7
• MDL Number: MFCD03094342
• PubChem SID: 162035287
• PubChem CID: 2773936

CALCULATED PROPERTIES

• Acid pKa: 13.249547
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6677411
• LogD (pH = 7.4): 1.6677405
• Log P: 1.6677411
• Molar Refractivity: 42.2829 cm^3
• Polarizability: 15.366038 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%