3-chloro-N-(2-nitrophenyl)propanamide

• ChemBase ID: 253667
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: [N+](=O)(c1c(NC(=O)CCCl)cccc1)[O-]
• Canonical SMILES: ClCCC(=O)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H9ClN2O3/c10-6-5-9(13)11-7-3-1-2-4-8(7)12(14)15/h1-4H,5-6H2,(H,11,13)
• InChIKey: DULRZGMBDVZDSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-nitrophenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2-nitrophenyl)propanamide
• Synonyms: 3-chloro-N-(2-nitrophenyl)propanamide

Database IDs

• MDL Number: MFCD01213676
• PubChem SID: 164309577
• PubChem CID: 4318991

CALCULATED PROPERTIES

• Acid pKa: 11.583099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9252965
• LogD (pH = 7.4): 1.9252698
• Log P: 1.9252969
• Molar Refractivity: 57.6983 cm^3
• Polarizability: 20.85705 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.588

Product Information

• Purity: 95%