2-chloro-N-(2-chloro-5-nitrophenyl)propanamide

• ChemBase ID: 27018
• Molecular Formular: C9H8Cl2N2O3
• Molecular Mass: 263.07742
• Monoisotopic Mass: 261.99119749
• SMILES: [N+](=O)(c1cc(NC(=O)C(Cl)C)c(cc1)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(NC(=O)C(Cl)C)c(cc1)Cl
• InChI: InChI=1S/C9H8Cl2N2O3/c1-5(10)9(14)12-8-4-6(13(15)16)2-3-7(8)11/h2-5H,1H3,(H,12,14)
• InChIKey: GSRRUZUPEBWJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-chloro-5-nitrophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-chloro-5-nitrophenyl)propanamide
• Synonyms: 2-Chloro-N-(2-chloro-5-nitrophenyl)propanamide

Database IDs

• MDL Number: MFCD02662308
• PubChem SID: 160990325
• PubChem CID: 3717513

CALCULATED PROPERTIES

• Acid pKa: 11.795331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8610928
• LogD (pH = 7.4): 2.8610766
• Log P: 2.861093
• Molar Refractivity: 62.2976 cm^3
• Polarizability: 22.83684 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.551

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%