2,5-dimethoxy-4-nitroaniline

• ChemBase ID: 80124
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: [N+](=O)(c1c(cc(c(c1)OC)N)OC)[O-]
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1N)OC
• InChI: InChI=1S/C8H10N2O4/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9/h3-4H,9H2,1-2H3
• InChIKey: ZTQGTYFYOODGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxy-4-nitroaniline
• IUPAC Traditional name: 2,5-dimethoxy-4-nitroaniline
• Synonyms: 2,5-Dimethoxy-4-nitroaniline; 2,5-Dimethoxy-4-nitroaniline; 2,5-二甲氧基-4-硝基苯胺

Database IDs

• CAS Number: 6313-37-7
• EC Number: 228-640-8
• MDL Number: MFCD00007361
• PubChem SID: 24851340; 162067244
• PubChem CID: 80581

CALCULATED PROPERTIES

• Acid pKa: 17.617416
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.76895404
• LogD (pH = 7.4): 0.7689614
• Log P: 0.76896155
• Molar Refractivity: 51.0095 cm^3
• Polarizability: 18.47422 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-155 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• 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
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98%
• Linear Formula: O2NC6H2(OCH3)2NH2

DETAILS

Sigma Aldrich - 197181

Packaging
5 g in glass bottle