4-fluorobenzene-1,3-dicarbonitrile

• ChemBase ID: 98802
• Molecular Formular: C8H3FN2
• Molecular Mass: 146.1212232
• Monoisotopic Mass: 146.02802633
• SMILES: Fc1c(cc(cc1)C#N)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)C#N)F
• InChI: InChI=1S/C8H3FN2/c9-8-2-1-6(4-10)3-7(8)5-11/h1-3H
• InChIKey: FVEDLRVIWHFCBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzene-1,3-dicarbonitrile
• IUPAC Traditional name: 4-fluorobenzene-1,3-dicarbonitrile
• Synonyms: 1,3-Dicyano-4-fluorobenzene; 4-Fluoroisophthalonitrile 99%; 4-Fluoroisophthalonitrile; 4-Fluorobenzene-1,3-dinitrile

Database IDs

• CAS Number: 13519-90-9
• MDL Number: MFCD01657003
• PubChem SID: 162085167
• PubChem CID: 202921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8281401
• LogD (pH = 7.4): 1.8281401
• Log P: 1.8281401
• Molar Refractivity: 37.7176 cm^3
• Polarizability: 13.680891 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-90°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%