3-fluorobenzene-1,2-dicarbonitrile

• ChemBase ID: 70348
• Molecular Formular: C8H3FN2
• Molecular Mass: 146.1212232
• Monoisotopic Mass: 146.02802633
• SMILES: C(#N)c1c(C#N)c(ccc1)F
• Canonical SMILES: N#Cc1c(C#N)cccc1F
• InChI: InChI=1S/C8H3FN2/c9-8-3-1-2-6(4-10)7(8)5-11/h1-3H
• InChIKey: SAPTYURANIHAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorobenzene-1,2-dicarbonitrile
• IUPAC Traditional name: 3-fluorobenzene-1,2-dicarbonitrile
• Synonyms: 3-Fluorophthalonitrile

Database IDs

• CAS Number: 65610-13-1
• MDL Number: MFCD00052458
• PubChem SID: 162036068
• PubChem CID: 11960964

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: 13.68404 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%