4,5-dimethoxy-2-nitrobenzoic acid

• ChemBase ID: 77082
• Molecular Formular: C9H9NO6
• Molecular Mass: 227.17086
• Monoisotopic Mass: 227.04298701
• SMILES: O(c1cc(c(cc1OC)C(=O)O)[N+](=O)[O-])C
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1OC)C(=O)O
• InChI: InChI=1S/C9H9NO6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3,(H,11,12)
• InChIKey: WWCMFGBGMJAJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-2-nitrobenzoic acid
• IUPAC Traditional name: 4,5-dimethoxy-2-nitrobenzoic acid
• Synonyms: 6-NITROVERATRIC ACID; 6-Nitroveratric acid; 4,5-Dimethoxy-2-nitrobenzoic acid; 4,5-Dimethoxy-2-nitrobenzoic acid; 4,5-二甲氧基-2-硝基苯甲酸

Database IDs

• CAS Number: 4998-07-6; 4998-7-6
• EC Number: 225-657-2
• MDL Number: MFCD00014697
• Beilstein Number: 2123903
• PubChem SID: 24859778; 162041956
• PubChem CID: 78690

CALCULATED PROPERTIES

• Acid pKa: 1.7061474
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0854142
• LogD (pH = 7.4): -2.2710338
• Log P: 1.2554704
• Molar Refractivity: 52.5611 cm^3
• Polarizability: 19.785162 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-195°C; 195 - 197°C; 195-197 °C(lit.); 195-197°C°C
• Hydrophobicity(logP): 1.057

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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: 95%; 98%; 99%
• Linear Formula: O2NC6H2(OCH3)2CO2H

DETAILS

MP Biomedicals - 05211317

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 329231

Packaging
5 g in glass bottle