3-methoxy-4-nitrobenzoic acid

• ChemBase ID: 67157
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: C(=O)(c1cc(c(cc1)[N+](=O)[O-])OC)O
• Canonical SMILES: COc1cc(ccc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C8H7NO5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4H,1H3,(H,10,11)
• InChIKey: PWURRRRGLCVBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-nitrobenzoic acid
• IUPAC Traditional name: 3-methoxy-4-nitrobenzoic acid
• Synonyms: 4-Nitro-m-anisic acid; 3-Methoxy-4-nitrobenzoic acid; 3-Methoxy-4-nitrobenzoic acid; 3-甲氧基-4-硝基苯甲酸

Database IDs

• CAS Number: 5081-36-7
• EC Number: 225-793-2
• MDL Number: MFCD00007353
• Beilstein Number: 2696042
• PubChem SID: 162032893; 24851107
• PubChem CID: 78764

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.0506642
• Log P: 1.4131416
• Molar Refractivity: 46.0979 cm^3
• Polarizability: 17.21995 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.0834544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.97280735

PROPERTIES

Physical Property

• Melting Point: 231-235°C; 233-235 °C(lit.); 233-235°C

Safety Information

• Storage Warning: 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+%; 97%; 98%; 98+%
• Linear Formula: CH3OC6H3(NO2)CO2H

DETAILS

Sigma Aldrich - 184306

Packaging
1, 5 g in glass bottle