N-(4-methoxy-2-nitrophenyl)acetamide

• ChemBase ID: 40493
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: c1c(ccc(c1[N+](=O)[O-])NC(=O)C)OC
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])NC(=O)C
• InChI: InChI=1S/C9H10N2O4/c1-6(12)10-8-4-3-7(15-2)5-9(8)11(13)14/h3-5H,1-2H3,(H,10,12)
• InChIKey: QGEGALJODPBPGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-nitrophenyl)acetamide
• IUPAC Traditional name: 2-nitro-4-methoxyacetanilide
• Synonyms: 4-ACETAMINO-3-NITROANISOLE; N-(4-Methoxy-2-nitrophenyl)acetamide; 2'-Nitro-4'-methoxyacetanilide; 4-Acetamido-1-methoxy-3-nitrobenzene; 4-Acetylamino-1-methoxy-3-nitrobenzene; 4-Methoxy-2-nitroacetanilide; N-(4-Methoxy-2-nitrophenyl)acetamide-; NSC 5516; 2'-Nitro-p-acetanisidide; 4'-Methoxy-2'-nitroacetanilide; 4'-甲氧基-2'-硝基乙酰苯胺

Database IDs

• CAS Number: 119-81-3
• EC Number: 204-353-3
• MDL Number: MFCD00017018
• Beilstein Number: 2809678
• PubChem SID: 162045256
• PubChem CID: 67075

CALCULATED PROPERTIES

• Acid pKa: 11.366592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99326855
• LogD (pH = 7.4): 0.99322456
• Log P: 0.9932691
• Molar Refractivity: 53.7047 cm^3
• Polarizability: 19.68908 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Melting Point: 117 - 118 °C; 117 - 119°C; 117-118°C; 117-118°C
• Hydrophobicity(logP): 1.06

Safety Information

• Storage Warning: IRRITANT
• RTECS: AE8310000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 98+%

DETAILS

MP Biomedicals - 05201659

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - N490285

Methacetin (M258770) derivative. Used in the synthesis of a Thiabendazole (T344150) metabolite.