N-(4-chloro-3-cyanophenyl)acetamide

• ChemBase ID: 806197
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: CC(=O)Nc1cc(c(cc1)Cl)C#N
• Canonical SMILES: N#Cc1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C9H7ClN2O/c1-6(13)12-8-2-3-9(10)7(4-8)5-11/h2-4H,1H3,(H,12,13)
• InChIKey: NNAZZKHVQWGOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-cyanophenyl)acetamide
• IUPAC Traditional name: N-(4-chloro-3-cyanophenyl)acetamide
• Synonyms: N-(4-CHLORO-3-CYANOPHENYL)ACETAMIDE

Database IDs

• CAS Number: 53312-85-9

CALCULATED PROPERTIES

• Acid pKa: 14.017751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.671097
• LogD (pH = 7.4): 1.6710969
• Log P: 1.671097
• Molar Refractivity: 51.4474 cm^3
• Polarizability: 18.952145 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%