2-methoxy-4-nitrobenzoic acid

• ChemBase ID: 88793
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: OC(=O)c1c(cc(cc1)[N+](=O)[O-])OC
• Canonical SMILES: COc1cc(ccc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: KPJXEWJRJKEOCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-nitrobenzoic acid
• IUPAC Traditional name: 2-methoxy-4-nitrobenzoic acid
• Synonyms: 2-Methoxy-4-nitrobenzoic acid; 2-Carboxy-5-nitroanisole; 2-Methoxy-4-nitrobenzoic acid; 4-Nitro-o-anisic Acid; 4-Nitro-2-methoxybenzoic Acid; NSC 229300; 2-甲氧基-4-硝基苯甲酸

Database IDs

• CAS Number: 2597-56-0
• EC Number: 219-998-6
• MDL Number: MFCD00216573
• PubChem SID: 162075699; 24866465
• PubChem CID: 75776

CALCULATED PROPERTIES

• Acid pKa: 2.80458
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2237656
• LogD (pH = 7.4): -2.080543
• Log P: 1.4131416
• Molar Refractivity: 46.0979 cm^3
• Polarizability: 17.219437 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetic Acid; Methanol
• Apperance: White to Off-White Crystalline Solid
• Melting Point: 145-147°C; 145-148°C; 146-148 °C(lit.); 146-148°C

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: CH3OC6H3(NO2)CO2H

DETAILS

Sigma Aldrich - 422916

Packaging
1, 5 g in glass bottle