2-methoxy-5-nitroaniline hydrochloride

• ChemBase ID: 256213
• Molecular Formular: C7H9ClN2O3
• Molecular Mass: 204.61096
• Monoisotopic Mass: 204.03016984
• SMILES: [N+](=O)(c1cc(c(cc1)OC)N)[O-].Cl
• Canonical SMILES: COc1ccc(cc1N)[N+](=O)[O-].Cl
• InChI: InChI=1S/C7H8N2O3.ClH/c1-12-7-3-2-5(9(10)11)4-6(7)8;/h2-4H,8H2,1H3;1H
• InChIKey: JBBNYKPRONOPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-nitroaniline hydrochloride
• IUPAC Traditional name: azoamine scarlet hydrochloride
• Synonyms: 2-methoxy-5-nitroaniline hydrochloride

Database IDs

• CAS Number: 67827-72-9
• MDL Number: MFCD00060197
• PubChem SID: 164312123
• PubChem CID: 105705

CALCULATED PROPERTIES

• Acid pKa: 19.71056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9264386
• LogD (pH = 7.4): 0.9266303
• Log P: 0.92663276
• Molar Refractivity: 44.5463 cm^3
• Polarizability: 15.915606 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%