5-methoxy-2-nitrobenzoic acid

• ChemBase ID: 67774
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: C(=O)(c1c(ccc(c1)OC)[N+](=O)[O-])O
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO5/c1-14-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: URADKXVAIGMTEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-nitrobenzoic acid
• IUPAC Traditional name: 5-methoxy-2-nitrobenzoic acid
• Synonyms: 5-Methoxy-2-nitrobenzoic acid; 6-Nitro-m-anisic acid; 5-Methoxy-2-nitrobenzoic acid; 5-甲氧基-2-硝基苯甲酸

Database IDs

• CAS Number: 1882-69-5
• MDL Number: MFCD00151836
• Beilstein Number: 1877657
• PubChem SID: 24864416; 162033509
• PubChem CID: 339209

CALCULATED PROPERTIES

• Acid pKa: 1.3813668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0168395
• LogD (pH = 7.4): -2.1149206
• Log P: 1.4131416
• Molar Refractivity: 46.0979 cm^3
• Polarizability: 17.22016 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-130 °C(lit.); 125-130°C; 130-135°C
• Hydrophobicity(logP): 1.417

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%; 95+%; 97%
• Linear Formula: CH3OC6H3(NO2)CO2H

DETAILS

Sigma Aldrich - 391999

Packaging
25 g in glass bottle