4-amino-2-chloro-3-fluorobenzonitrile

• ChemBase ID: 180203
• Molecular Formular: C7H4ClFN2
• Molecular Mass: 170.5714632
• Monoisotopic Mass: 170.00470404
• SMILES: c1(c(c(C#N)ccc1N)Cl)F
• Canonical SMILES: N#Cc1ccc(c(c1Cl)F)N
• InChI: InChI=1S/C7H4ClFN2/c8-6-4(3-10)1-2-5(11)7(6)9/h1-2H,11H2
• InChIKey: XSTLYVVLZCCQOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chloro-3-fluorobenzonitrile
• IUPAC Traditional name: 4-amino-2-chloro-3-fluorobenzonitrile
• Synonyms: 4-Amino-3-fluoro-2-chlorobenzonitrile; 4-AMino-2-chloro-3-fluorobenzonitrile

Database IDs

• CAS Number: 757247-99-7
• PubChem SID: 164236113
• PubChem CID: 53416208

CALCULATED PROPERTIES

• Acid pKa: 16.149204
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7471623
• LogD (pH = 7.4): 1.7471627
• Log P: 1.7471627
• Molar Refractivity: 41.5012 cm^3
• Polarizability: 14.97619 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%