3,4-dimethoxyaniline hydrochloride

• ChemBase ID: 797083
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: Cl.Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(N)ccc1OC.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c1-10-7-4-3-6(9)5-8(7)11-2;/h3-5H,9H2,1-2H3;1H
• InChIKey: ONQXLLAHSKZOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxyaniline hydrochloride
• IUPAC Traditional name: benzenamine, 3,4-dimethoxy- hydrochloride
• Synonyms: 3,4-DiMethoxyaniline hydrochloride

Database IDs

• CAS Number: 35589-32-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77068144
• LogD (pH = 7.4): 0.82819194
• Log P: 0.82897735
• Molar Refractivity: 43.6848 cm^3
• Polarizability: 16.505096 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%