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

• ChemBase ID: 26928
• Molecular Formular: C8H7ClN2O3
• Molecular Mass: 214.60578
• Monoisotopic Mass: 214.01451977
• SMILES: [N+](=O)(c1cc(NC(=O)CCl)ccc1)[O-]
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7ClN2O3/c9-5-8(12)10-6-2-1-3-7(4-6)11(13)14/h1-4H,5H2,(H,10,12)
• InChIKey: UCBHRCPNMDOUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-nitrophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-nitrophenyl)acetamide
• Synonyms: 2-Chloro-N-(3-nitrophenyl)acetamide; alpha-Chloro-3-nitroacetanilide; N-Chloroacetyl-3-nitroaniline; 2-Chloro-3'-nitroacetanilide; 2-氯-3'-硝基乙酰苯胺

Database IDs

• CAS Number: 10147-71-4
• EC Number: 000-000-0
• MDL Number: MFCD00024359
• Beilstein Number: 913533
• PubChem SID: 160990235
• PubChem CID: 532066

CALCULATED PROPERTIES

• Acid pKa: 12.671353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6882842
• LogD (pH = 7.4): 1.688282
• Log P: 1.6882842
• Molar Refractivity: 51.9947 cm^3
• Polarizability: 19.04117 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-115°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%