3-methoxy-N,N-dimethyl-4-nitroaniline

• ChemBase ID: 44705
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1cc(cc(c1[N+](=O)[O-])OC)N(C)C
• Canonical SMILES: COc1cc(ccc1[N+](=O)[O-])N(C)C
• InChI: InChI=1S/C9H12N2O3/c1-10(2)7-4-5-8(11(12)13)9(6-7)14-3/h4-6H,1-3H3
• InChIKey: SJPYRQAJLGWUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N,N-dimethyl-4-nitroaniline
• IUPAC Traditional name: 3-methoxy-N,N-dimethyl-4-nitroaniline
• Synonyms: N-(3-Methoxy-4-nitrophenyl)-N,N-dimethylamine

Database IDs

• CAS Number: 14703-82-3
• MDL Number: MFCD09972264
• PubChem SID: 162049468
• PubChem CID: 5251548

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8636017
• LogD (pH = 7.4): 1.8636026
• Log P: 1.8636026
• Molar Refractivity: 54.2745 cm^3
• Polarizability: 19.568514 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 126 °C; 125-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%