4-acetamido-3-nitrobenzoic acid

• ChemBase ID: 142054
• Molecular Formular: C9H8N2O5
• Molecular Mass: 224.17022
• Monoisotopic Mass: 224.04332137
• SMILES: CC(=O)Nc1ccc(cc1[N+](=O)[O-])C(=O)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)
• InChIKey: BRQIMWBIZLRLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-3-nitrobenzoic acid
• IUPAC Traditional name: 4-acetamido-3-nitrobenzoic acid
• Synonyms: 4-Acetamido-3-nitrobenzoic acid; 4-Acetylamino-3-nitrobenzoic acid; 4-Acetamido-3-nitrobenzoic acid; 4-乙酰氨基 -3-硝基苯甲酸; 4-乙酰氨基-3-硝基苯甲酸; 4-乙酰胺基-3-硝基苯甲酸

Database IDs

• CAS Number: 1539-06-6
• EC Number: 216-265-2
• MDL Number: MFCD00014703
• Beilstein Number: 2217819
• PubChem SID: 162236285; 24883418
• PubChem CID: 73758

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.0669603
• LogD (pH = 7.4): -2.527267
• Log P: 0.8085233
• Molar Refractivity: 54.4977 cm^3
• Polarizability: 19.604864 Å^3
• Polar Surface Area: 109.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.6205986
• H Acceptors: 5
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 220-224 °C(lit.); 223-228°C

Safety Information

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

Product Information

• Purity: 97%; 97+%
• Linear Formula: CH3CONHC6H3(NO2)CO2H

DETAILS

Sigma Aldrich - 647691

Packaging
5, 25 g in glass bottle