4,5-dimethoxy-2-nitroaniline

• ChemBase ID: 51806
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: c1([N+](=O)[O-])cc(c(cc1N)OC)OC
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1OC)N
• InChI: InChI=1S/C8H10N2O4/c1-13-7-3-5(9)6(10(11)12)4-8(7)14-2/h3-4H,9H2,1-2H3
• InChIKey: LDAJFLKWQVYIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-2-nitroaniline
• IUPAC Traditional name: 4,5-dimethoxy-2-nitroaniline
• Synonyms: 4,5-Dimethoxy-2-nitroaniline

Database IDs

• CAS Number: 7595-31-5
• MDL Number: MFCD00087550
• PubChem SID: 162056569
• PubChem CID: 4653152

CALCULATED PROPERTIES

• Acid pKa: 16.2443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4189597
• LogD (pH = 7.4): 1.4189615
• Log P: 1.4189615
• Molar Refractivity: 51.0095 cm^3
• Polarizability: 18.473951 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C; 175 - 176 °C; 175-176°C
• Hydrophobicity(logP): 1.501

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%