ethyl 4-acetamido-3-nitrobenzoate

• ChemBase ID: 295613
• Molecular Formular: C11H12N2O5
• Molecular Mass: 252.22338
• Monoisotopic Mass: 252.07462149
• SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])NC(=O)C
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])NC(=O)C
• InChI: InChI=1S/C11H12N2O5/c1-3-18-11(15)8-4-5-9(12-7(2)14)10(6-8)13(16)17/h4-6H,3H2,1-2H3,(H,12,14)
• InChIKey: AQEATNDLNBFMRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-acetamido-3-nitrobenzoate
• IUPAC Traditional name: ethyl 4-acetamido-3-nitrobenzoate
• Synonyms: 4-Acetamido-3-nitrobenzoic acid ethyl ester; Ethyl 4-acetamido-3-nitrobenzoate; 4-乙酰氨基-3-硝基苯甲酸乙酯

Database IDs

• CAS Number: 175204-17-8
• MDL Number: MFCD00173758
• PubChem SID: 180681144
• PubChem CID: 2826598

CALCULATED PROPERTIES

• Acid pKa: 10.875441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5112236
• LogD (pH = 7.4): 1.5110872
• Log P: 1.5112253
• Molar Refractivity: 64.0154 cm^3
• Polarizability: 23.466536 Å^3
• Polar Surface Area: 98.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-97°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%