N-(3-nitrophenyl)acetamide

• ChemBase ID: 89209
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: N(c1cc(ccc1)[N+](=O)[O-])C(=O)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O3/c1-6(11)9-7-3-2-4-8(5-7)10(12)13/h2-5H,1H3,(H,9,11)
• InChIKey: KFTYNYHJHKCRKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-nitrophenyl)acetamide
• IUPAC Traditional name: M-nitroacetanilide
• Synonyms: m-NITROACETANILIDE; 3'-Nitroacetanilide; N-(3-Nitrophenyl)acetamide; 3'-Nitroacetanilide; 3′-Nitroacetanilide; 3-硝基乙酰苯胺; 3′-硝基乙酰苯胺

Database IDs

• CAS Number: 122-28-1
• EC Number: 204-532-6
• MDL Number: MFCD00017015
• Beilstein Number: 2211961
• Merck Index: 146581
• PubChem SID: 162076092; 24883326
• PubChem CID: 31206

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1509404
• LogD (pH = 7.4): 1.15094
• Log P: 1.1509404
• Molar Refractivity: 47.2415 cm^3
• Polarizability: 17.131987 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.430677

PROPERTIES

Physical Property

• Melting Point: 151-153°C; 154-158 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-43
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%; 98+%
• Empirical Formula (Hill Notation): C8H8N2O3

DETAILS

MP Biomedicals - 05209411

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 644250

Packaging
5, 25 g in glass bottle