4-amino-2-chloro-5-fluorobenzonitrile

• ChemBase ID: 290108
• Molecular Formular: C7H4ClFN2
• Molecular Mass: 170.5714632
• Monoisotopic Mass: 170.00470404
• SMILES: N#Cc1cc(F)c(N)cc1Cl
• Canonical SMILES: N#Cc1cc(F)c(cc1Cl)N
• InChI: InChI=1S/C7H4ClFN2/c8-5-2-7(11)6(9)1-4(5)3-10/h1-2H,11H2
• InChIKey: TYJHYNUQJBQPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chloro-5-fluorobenzonitrile
• IUPAC Traditional name: 4-amino-2-chloro-5-fluorobenzonitrile
• Synonyms: 4-Amino-2-chloro-5-fluorobenzonitrile

Database IDs

• CAS Number: 1228376-68-8
• PubChem SID: 180675639
• PubChem CID: 53421073

CALCULATED PROPERTIES

• Acid pKa: 15.979639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7471625
• LogD (pH = 7.4): 1.7471627
• Log P: 1.7471627
• Molar Refractivity: 41.5012 cm^3
• Polarizability: 14.948966 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%