2,3,4-trimethoxyaniline hydrochloride

• ChemBase ID: 269476
• Molecular Formular: C9H14ClNO3
• Molecular Mass: 219.66536
• Monoisotopic Mass: 219.06622099
• SMILES: c1(c(c(ccc1N)OC)OC)OC.Cl
• Canonical SMILES: COc1ccc(c(c1OC)OC)N.Cl
• InChI: InChI=1S/C9H13NO3.ClH/c1-11-7-5-4-6(10)8(12-2)9(7)13-3;/h4-5H,10H2,1-3H3;1H
• InChIKey: KPEUVSVPSFSOLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trimethoxyaniline hydrochloride
• IUPAC Traditional name: 2,3,4-trimethoxyaniline hydrochloride
• Synonyms: 2,3,4-trimethoxyaniline hydrochloride

Database IDs

• MDL Number: MFCD16990643
• PubChem SID: 164325386
• PubChem CID: 50988582

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5991773
• LogD (pH = 7.4): 0.67031837
• Log P: 0.6713061
• Molar Refractivity: 50.148 cm^3
• Polarizability: 19.041536 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.475

Product Information

• Purity: 95%