2,6-dimethoxy-3-nitrobenzoic acid

• ChemBase ID: 301959
• Molecular Formular: C9H9NO6
• Molecular Mass: 227.17086
• Monoisotopic Mass: 227.04298701
• SMILES: COc1ccc(c(c1C(=O)O)OC)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(c(c1C(=O)O)OC)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO6/c1-15-6-4-3-5(10(13)14)8(16-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: YIKBQFPTPKEFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-3-nitrobenzoic acid
• IUPAC Traditional name: 2,6-dimethoxy-3-nitrobenzoic acid
• Synonyms: 2,6-Dimethoxy-3-nitrobenzoic acid; 2,6-二甲氧基-3-硝基苯甲酸

Database IDs

• CAS Number: 55776-17-5
• EC Number: 259-814-1
• MDL Number: MFCD00017324
• Beilstein Number: 2657939

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 2.7929814
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3915136
• LogD (pH = 7.4): -2.2391205
• Log P: 1.2554704
• Molar Refractivity: 52.5611 cm^3
• Polarizability: 19.787083 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 130-132°C

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: 97%