2-methoxy-5-nitroaniline

• ChemBase ID: 83648
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: [N+](=O)(c1cc(c(cc1)OC)N)[O-]
• Canonical SMILES: COc1ccc(cc1N)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3
• InChIKey: NIPDVSLAMPAWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-nitroaniline
• IUPAC Traditional name: azoamine scarlet
• Synonyms: 2-Amino-4-nitroanisole; 3-Amino-4-methoxynitrobenzene; 2-Methoxy-5-nitroaniline; 5-Nitro-o-anisidine; 2-Methoxy-5-nitroaniline; 2-AMINO-4-NITROANISOLE; 5-硝基邻茴香胺; 2-甲氧基-5-硝基苯胺

Database IDs

• CAS Number: 99-59-2
• EC Number: 202-770-5
• MDL Number: MFCD00007261
• Beilstein Number: 879620
• PubChem SID: 162070765; 24849912
• PubChem CID: 7447

CALCULATED PROPERTIES

• Acid pKa: 18.902304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9265411
• LogD (pH = 7.4): 0.9266316
• Log P: 0.92663276
• Molar Refractivity: 43.5421 cm^3
• Polarizability: 15.915606 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-119 °C(lit.); 117-119°C; 117-119°C

Safety Information

• Storage Warning: Irritant
• RTECS: BZ7175000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 20/21/22-40; 36/37/38
• Safety Statements: 26-36; 9-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H351; 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: 98%; 98+%
• Linear Formula: CH3OC6H3(NO2)NH2

DETAILS

MP Biomedicals - 05215082

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 161195

Packaging
100, 500 g in glass bottle