4-amino-2,3-difluorobenzonitrile

• ChemBase ID: 100557
• Molecular Formular: C7H4F2N2
• Molecular Mass: 154.1168664
• Monoisotopic Mass: 154.03425458
• SMILES: N#Cc1c(c(c(cc1)N)F)F
• Canonical SMILES: N#Cc1ccc(c(c1F)F)N
• InChI: InChI=1S/C7H4F2N2/c8-6-4(3-10)1-2-5(11)7(6)9/h1-2H,11H2
• InChIKey: SITORLJYAUMNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 112279-71-7
• MDL Number: MFCD09030642
• PubChem SID: 162087446
• PubChem CID: 14621038

CALCULATED PROPERTIES

• Acid pKa: 15.761615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2858198
• LogD (pH = 7.4): 1.2858199
• Log P: 1.2858199
• Molar Refractivity: 36.9128 cm^3
• Polarizability: 12.7872925 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95+%