3-methoxy-2-nitrobenzoic acid

• ChemBase ID: 109765
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: COc1cccc(C(=O)O)c1[N+](=O)[O-]
• Canonical SMILES: COc1cccc(c1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C8H7NO5/c1-14-6-4-2-3-5(8(10)11)7(6)9(12)13/h2-4H,1H3,(H,10,11)
• InChIKey: YMOMYSDAOXOCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-nitrobenzoic acid
• IUPAC Traditional name: 3-methoxy-2-nitrobenzoic acid
• Synonyms: 3-METHOXY-2-NITROBENZOIC ACID; 2-Nitro-m-anisic acid; 3-Methoxy-2-nitrobenzoic acid; 3-甲氧基-2-硝基苯甲酸

Database IDs

• CAS Number: 4920-80-3
• EC Number: 225-549-5
• MDL Number: MFCD00007143
• Beilstein Number: 2214986
• PubChem SID: 24896691; 162095570
• PubChem CID: 78632

CALCULATED PROPERTIES

• Acid pKa: 1.433823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0055728
• LogD (pH = 7.4): -2.1147406
• Log P: 1.4131416
• Molar Refractivity: 46.0979 cm^3
• Polarizability: 17.223335 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253-257 °C(lit.); 255-257°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: 96%; 98%; 99%
• Linear Formula: CH3OC6H3(NO2)CO2H

DETAILS

MP Biomedicals - 05212489

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M17802

Packaging
10, 25 g in glass bottle