2-amino-3,4-difluorobenzonitrile

• ChemBase ID: 242441
• Molecular Formular: C7H4F2N2
• Molecular Mass: 154.1168664
• Monoisotopic Mass: 154.03425458
• SMILES: c1(c(c(C#N)ccc1F)N)F
• Canonical SMILES: N#Cc1ccc(c(c1N)F)F
• InChI: InChI=1S/C7H4F2N2/c8-5-2-1-4(3-10)7(11)6(5)9/h1-2H,11H2
• InChIKey: JWKVPHWFIGYGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,4-difluorobenzonitrile
• IUPAC Traditional name: 2-amino-3,4-difluorobenzonitrile
• Synonyms: 2-amino-3,4-difluorobenzonitrile

Database IDs

• MDL Number: MFCD21606584
• PubChem SID: 164298351
• PubChem CID: 71651683

CALCULATED PROPERTIES

• Acid pKa: 14.515742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2858199
• LogD (pH = 7.4): 1.2858199
• Log P: 1.2858199
• Molar Refractivity: 36.9128 cm^3
• Polarizability: 12.787611 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.266

Product Information

• Purity: 95%