N-(4-nitrophenyl)acetamide

• ChemBase ID: 89207
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: N(c1ccc(cc1)[N+](=O)[O-])C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11)
• InChIKey: NQRLPDFELNCFHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-nitrophenyl)acetamide
• IUPAC Traditional name: 4-nitroacetanilide; nitroacetanilide
• Synonyms: 4'-Nitroacetanilide; N-(4-Nitrophenyl)acetamide; 4'-Nitroacetanilide; 4′-Nitroacetanilide; Acetic acid 4-nitroanilide; 4-Nitroacetanilide; p-Acetamidonitrobenzene; p-Nitroacetanilide; N-Acetyl-4-nitroaniline; Nitroacetanilide; 4'-硝基乙酰苯胺; 4′-硝基乙酰苯胺; 对硝基乙酰苯胺; 4-硝基乙酰苯胺

Database IDs

• CAS Number: 104-04-1
• EC Number: 203-169-0
• MDL Number: MFCD00007303
• Beilstein Number: 2211962
• Merck Index: 146581
• PubChem SID: 162076090; 24847974
• PubChem CID: 7691
• Chemspider ID: 7407
• Wikipedia Title: Nitroacetanilide

CALCULATED PROPERTIES

• Acid pKa: 13.202404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1509404
• LogD (pH = 7.4): 1.1509397
• Log P: 1.1509404
• Molar Refractivity: 47.2415 cm^3
• Polarizability: 17.131718 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid, yellow-green or brown
• Melting Point: 213-215 °C; 213-215 °C(lit.); 215°C; 215-217°C

Safety Information

• RTECS: AE5075000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R36 R37 R38
• Safety Statements: 26-36; 26-37; S26 S37 S39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Irritant
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (N); 95+%; 98%
• Grade: purum
• Linear Formula: CH3CONHC6H4NO2

DETAILS

Sigma Aldrich - 130648

Packaging
5, 25 g in glass bottle