4-methoxy-3-nitrobenzoic acid

• ChemBase ID: 10737
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: c1c(c(cc(c1)C(=O)O)[N+](=O)[O-])OC
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C8H7NO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)
• InChIKey: ANXBDAFDZSXOPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89-41-8
• EC Number: 201-906-0
• MDL Number: MFCD00007256
• Beilstein Number: 2115073
• PubChem SID: 24851734; 160974044
• PubChem CID: 66640

CALCULATED PROPERTIES

• Acid pKa: 3.812603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.27688238
• LogD (pH = 7.4): -1.8434078
• Log P: 1.4131416
• Molar Refractivity: 46.0979 cm^3
• Polarizability: 17.219095 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-190°C; 185-190°C; 192-194 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-51; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

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

DETAILS

Sigma Aldrich - 196061

Packaging
25 g in poly bottle