5-amino-2,3-difluorobenzonitrile

• ChemBase ID: 293195
• Molecular Formular: C7H4F2N2
• Molecular Mass: 154.1168664
• Monoisotopic Mass: 154.03425458
• SMILES: N#Cc1cc(N)cc(F)c1F
• Canonical SMILES: N#Cc1cc(N)cc(c1F)F
• InChI: InChI=1S/C7H4F2N2/c8-6-2-5(11)1-4(3-10)7(6)9/h1-2H,11H2
• InChIKey: LXNMJONOHNFFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,3-difluorobenzonitrile
• IUPAC Traditional name: 5-amino-2,3-difluorobenzonitrile
• Synonyms: 5-Amino-2,3-difluorobenzonitrile

Database IDs

• CAS Number: 1247885-41-1
• MDL Number: MFCD20726994
• PubChem SID: 180678726
• PubChem CID: 58077202

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.285783
• LogD (pH = 7.4): 1.2858194
• Log P: 1.2858199
• Molar Refractivity: 36.9128 cm^3
• Polarizability: 12.787188 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%