2,4,6-trimethoxyaniline hydrochloride

• ChemBase ID: 42462
• Molecular Formular: C9H14ClNO3
• Molecular Mass: 219.66536
• Monoisotopic Mass: 219.06622099
• SMILES: c1(c(cc(cc1OC)OC)OC)N.Cl
• Canonical SMILES: COc1cc(OC)c(c(c1)OC)N.Cl
• InChI: InChI=1S/C9H13NO3.ClH/c1-11-6-4-7(12-2)9(10)8(5-6)13-3;/h4-5H,10H2,1-3H3;1H
• InChIKey: GRHAUEFIQOUKAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethoxyaniline hydrochloride
• IUPAC Traditional name: 2,4,6-trimethoxyaniline hydrochloride
• Synonyms: 2,4,6-Trimethoxyaniline hydrochloride

Database IDs

• CAS Number: 102438-99-3
• MDL Number: MFCD00211326
• PubChem SID: 162047225
• PubChem CID: 2764434

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5153978
• LogD (pH = 7.4): 0.66894543
• Log P: 0.6713061
• Molar Refractivity: 50.148 cm^3
• Polarizability: 19.03961 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 225 °C; 220-225°C; 232-235(subl.)°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%