4-amino-3,5-difluorobenzonitrile

• ChemBase ID: 70292
• Molecular Formular: C7H4F2N2
• Molecular Mass: 154.1168664
• Monoisotopic Mass: 154.03425458
• SMILES: C(#N)c1cc(c(c(c1)F)N)F
• Canonical SMILES: N#Cc1cc(F)c(c(c1)F)N
• InChI: InChI=1S/C7H4F2N2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2H,11H2
• InChIKey: KVHGANXAAWNSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-difluorobenzonitrile
• IUPAC Traditional name: 4-amino-3,5-difluorobenzonitrile
• Synonyms: 4-Amino-3,5-difluorobenzonitrile; 4-Cyano-2,6-difluoroaniline

Database IDs

• CAS Number: 110301-23-0
• MDL Number: MFCD03407467
• PubChem SID: 162036015
• PubChem CID: 280467

CALCULATED PROPERTIES

• Acid pKa: 14.016042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2858199
• LogD (pH = 7.4): 1.2858198
• Log P: 1.2858199
• Molar Refractivity: 36.9128 cm^3
• Polarizability: 12.789207 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 97%