2-methoxy-5-nitrobenzoic acid

• ChemBase ID: 249831
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: [N+](=O)(c1cc(C(=O)O)c(cc1)OC)[O-]
• Canonical SMILES: COc1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO5/c1-14-7-3-2-5(9(12)13)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: CVZUPRDSNNBZLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40751-89-1
• MDL Number: MFCD00527902
• PubChem SID: 164305741
• PubChem CID: 284163

CALCULATED PROPERTIES

• Acid pKa: 3.1060646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9518664
• LogD (pH = 7.4): -2.04742
• Log P: 1.4131416
• Molar Refractivity: 46.0979 cm^3
• Polarizability: 17.218418 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-158°C; 158 - 160°C
• Hydrophobicity(logP): 1.557

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: 95%; 96%; 98%