N-(4,5-dichloro-2-nitrophenyl)acetamide

• ChemBase ID: 86928
• Molecular Formular: C8H6Cl2N2O3
• Molecular Mass: 249.05084
• Monoisotopic Mass: 247.97554742
• SMILES: [N+](=O)(c1cc(c(cc1NC(=O)C)Cl)Cl)[O-]
• Canonical SMILES: CC(=O)Nc1cc(Cl)c(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H6Cl2N2O3/c1-4(13)11-7-2-5(9)6(10)3-8(7)12(14)15/h2-3H,1H3,(H,11,13)
• InChIKey: ZEGRPTYRAGSSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,5-dichloro-2-nitrophenyl)acetamide
• IUPAC Traditional name: N-(4,5-dichloro-2-nitrophenyl)acetamide
• Synonyms: N1-(4,5-dichloro-2-nitrophenyl)acetamide; 4′,5′-Dichloro-2′-nitroacetanilide; N-(4,5-Dichloro-2-nitrophenyl)acetamide; 4′,5′-二氯-2′-硝基乙酰苯胺; N-(4,5-二氯-2-硝基苯基)乙酰胺

Database IDs

• CAS Number: 5462-30-6
• MDL Number: MFCD00024301
• PubChem SID: 24883136; 162074044
• PubChem CID: 226498

CALCULATED PROPERTIES

• Acid pKa: 11.568876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3590293
• LogD (pH = 7.4): 2.3590016
• Log P: 2.3590298
• Molar Refractivity: 57.8553 cm^3
• Polarizability: 21.09124 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6Cl2N2O3

DETAILS

Sigma Aldrich - 641715

Packaging
5 g in glass bottle