2-ethoxy-4-nitrobenzoic acid

• ChemBase ID: 89995
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: O(c1cc(ccc1C(=O)O)[N+](=O)[O-])CC
• Canonical SMILES: CCOc1cc(ccc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO5/c1-2-15-8-5-6(10(13)14)3-4-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: BSIOETYGDXDWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-nitrobenzoic acid
• IUPAC Traditional name: 2-ethoxy-4-nitrobenzoic acid
• Synonyms: 2-Ethoxy-4-nitrobenzoic acid; 2-Ethoxy-4-nitrobenzoic acid; 2-乙氧基-4-硝基苯甲酸

Database IDs

• CAS Number: 2486-66-0
• MDL Number: MFCD02683865
• PubChem SID: 24874705; 162076850
• PubChem CID: 2736347

CALCULATED PROPERTIES

• Acid pKa: 2.9482384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.73956287
• LogD (pH = 7.4): -1.7104733
• Log P: 1.7699496
• Molar Refractivity: 50.8465 cm^3
• Polarizability: 19.030378 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-151°C; 148-151 °C(lit.); 148-151°C

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: CH3CH2OC6H3(NO2)CO2H

DETAILS

Sigma Aldrich - 549576

Packaging
5, 25 g in glass bottle