2-methoxy-4-nitroaniline

• ChemBase ID: 69021
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: Nc1c(cc(cc1)[N+](=O)[O-])OC
• Canonical SMILES: COc1cc(ccc1N)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3
• InChIKey: GVBHRNIWBGTNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-nitroaniline
• IUPAC Traditional name: 2-methoxy-4-nitroaniline
• Synonyms: 4-Nitro-o-anisidine; 2-Methoxy-4-nitroaniline; 2-Methoxy-4-nitroaniline; KERNECHTROT SALT B; 2-Amino-5-nitroanisole; 4-硝基邻茴香胺; 2-甲氧基-4-硝基苯胺

Database IDs

• CAS Number: 97-52-9
• EC Number: 202-588-6
• MDL Number: MFCD00007363
• Beilstein Number: 879619
• PubChem SID: 162034750; 24847104; 24846314
• PubChem CID: 7337

CALCULATED PROPERTIES

• Acid pKa: 17.946095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9265824
• LogD (pH = 7.4): 0.92663217
• Log P: 0.92663276
• Molar Refractivity: 43.5421 cm^3
• Polarizability: 15.915352 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142°C; 138-142°C; 139-143 °C; 140-142 °C(lit.)
• Density: 1.211

Safety Information

• Storage Warning: Harmful/Mutagenic/Light Sensitive/Keep Cold; IRRITANT
• RTECS: BZ7170000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20/21/22-68; 22-36/37/38
• Safety Statements: 26-37/39; 9-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H341; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC); 95+%; 98%; 99%
• Grade: purum
• Linear Formula: CH3OC6H3(NO2)NH2

DETAILS

MP Biomedicals - 05206768

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 112631

Packaging
100 g in glass bottle