N-(3-methyl-4-nitrophenyl)acetamide

• ChemBase ID: 73335
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: [N+](=O)(c1c(cc(cc1)NC(=O)C)C)[O-]
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O3/c1-6-5-8(10-7(2)12)3-4-9(6)11(13)14/h3-5H,1-2H3,(H,10,12)
• InChIKey: HTOMFNRBNSBPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-4-nitrophenyl)acetamide
• IUPAC Traditional name: N-(3-methyl-4-nitrophenyl)acetamide
• Synonyms: 4-Acetamido-2-methylnitrobenzene; 3-Methyl-4-nitroacetanilide; 4-Acetamido-2-methylnitrobenzene; N-(4-Methyl-3-nitrophenyl)acetamide; 2-Nitro-4-acetamidotoluene; 3'-Nitro-p-acetotoluidide; 4'-Methyl-3'-nitroacetanilide; NSC 202380; NSC 86673; 3-Methyl-4-nitro-N-acetylbenzeneamine; 4-乙酰氨基-2-甲基硝基苯

Database IDs

• CAS Number: 51366-39-3; 2719-14-4
• MDL Number: MFCD00628976
• PubChem SID: 162038255; 24874718
• PubChem CID: 2737378

CALCULATED PROPERTIES

• Acid pKa: 13.583405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6643617
• LogD (pH = 7.4): 1.6643615
• Log P: 1.6643617
• Molar Refractivity: 53.2869 cm^3
• Polarizability: 18.886385 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Orange Crystalline Solid
• Melting Point: 100-100.5°C; 121 °C(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3CONHC6H3(CH3)NO2

DETAILS

Sigma Aldrich - 549703

Packaging
5, 25 g in glass bottle