4-methoxy-2-nitrobenzoic acid

• ChemBase ID: 75777
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: O(c1cc(c(cc1)C(=O)O)[N+](=O)[O-])C
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C8H7NO5/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
• InChIKey: DVZBWONCSHFMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-nitrobenzoic acid
• IUPAC Traditional name: 4-methoxy-2-nitrobenzoic acid
• Synonyms: 2-Nitro-4-methoxybenzoic acid; 4-Carboxy-3-nitroanisole; 2-Nitro-p-anisic acid; 4-Methoxy-2-nitrobenzoic acid; 4-Methoxy-2-nitrobenzoic acid; 4-甲氧基-2-硝基苯甲酸

Database IDs

• CAS Number: 33844-21-2
• MDL Number: MFCD04972109
• PubChem SID: 24882970; 162040695
• PubChem CID: 288657

CALCULATED PROPERTIES

• Acid pKa: 1.984377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.808451
• LogD (pH = 7.4): -2.1107194
• Log P: 1.4131416
• Molar Refractivity: 46.0979 cm^3
• Polarizability: 17.220304 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196.5-200.5 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: CH3OC6H3(NO2)CO2H

DETAILS

Sigma Aldrich - 638722

Packaging
1, 5 g in glass bottle