2-[(4-fluorophenyl)methylidene]propanedinitrile

• ChemBase ID: 95011
• Molecular Formular: C10H5FN2
• Molecular Mass: 172.1585032
• Monoisotopic Mass: 172.04367639
• SMILES: Fc1ccc(cc1)C=C(C#N)C#N
• Canonical SMILES: N#CC(=Cc1ccc(cc1)F)C#N
• InChI: InChI=1S/C10H5FN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-5H
• InChIKey: XPUISCUAQHJPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[(4-fluorophenyl)methylidene]propanedinitrile
• Synonyms: 4-Fluorobenzylidenemalononitrile, [(4-Fluorophenyl)methylidene]propanedinitrile; 4-Fluorobenzalmalononitrile 97%

Database IDs

• CAS Number: 2826-22-4
• MDL Number: MFCD00466403
• PubChem SID: 162081662
• PubChem CID: 367524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3152623
• LogD (pH = 7.4): 2.3152623
• Log P: 2.3152623
• Molar Refractivity: 47.3092 cm^3
• Polarizability: 16.877382 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant