2-amino-3,6-difluorobenzonitrile

• ChemBase ID: 300618
• Molecular Formular: C7H4F2N2
• Molecular Mass: 154.1168664
• Monoisotopic Mass: 154.03425458
• SMILES: c1cc(c(c(c1F)C#N)N)F
• Canonical SMILES: N#Cc1c(F)ccc(c1N)F
• InChI: InChI=1S/C7H4F2N2/c8-5-1-2-6(9)7(11)4(5)3-10/h1-2H,11H2
• InChIKey: ZPQFHGOBMGGBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 190011-81-5
• MDL Number: MFCD13178244

CALCULATED PROPERTIES

• Acid pKa: 14.632189
• 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: 12.791659 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%