N-(2-chlorophenyl)-3-(4-nitrophenyl)-3-oxopropanamide

• ChemBase ID: 138558
• Molecular Formular: C15H11ClN2O4
• Molecular Mass: 318.71184
• Monoisotopic Mass: 318.04073452
• SMILES: c1ccc(c(c1)NC(=O)CC(=O)c1ccc(cc1)[N+](=O)[O-])Cl
• Canonical SMILES: O=C(Nc1ccccc1Cl)CC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H11ClN2O4/c16-12-3-1-2-4-13(12)17-15(20)9-14(19)10-5-7-11(8-6-10)18(21)22/h1-8H,9H2,(H,17,20)
• InChIKey: JWPZXDPPTKHUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-3-(4-nitrophenyl)-3-oxopropanamide
• IUPAC Traditional name: N-(2-chlorophenyl)-3-(4-nitrophenyl)-3-oxopropanamide
• Synonyms: 2′-Chloro-2-(4-nitrobenzoyl)acetanilide; 2′-氯-2-(4-硝基苯甲酰基)乙酰苯胺

Database IDs

• CAS Number: 62254-06-2
• MDL Number: MFCD00142556
• PubChem SID: 162232812; 24864128
• PubChem CID: 688188

CALCULATED PROPERTIES

• Acid pKa: 10.656126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4014494
• LogD (pH = 7.4): 3.4012122
• Log P: 3.4014525
• Molar Refractivity: 83.2117 cm^3
• Polarizability: 30.51341 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: O2NC6H4COCH2CONHC6H4Cl

DETAILS

Sigma Aldrich - 387509

Packaging
25 g in glass bottle