2,6-dimethoxyaniline hydrochloride

• ChemBase ID: 75807
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: Nc1c(cccc1OC)OC.Cl
• Canonical SMILES: COc1cccc(c1N)OC.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c1-10-6-4-3-5-7(11-2)8(6)9;/h3-5H,9H2,1-2H3;1H
• InChIKey: OSGARCFCWYJUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxyaniline hydrochloride
• IUPAC Traditional name: 2,6-dimethoxyaniline hydrochloride
• Synonyms: 2,6-Dimethoxyaniline hydrochloride

Database IDs

• CAS Number: 375397-36-7
• MDL Number: MFCD09878313
• PubChem SID: 162040725
• PubChem CID: 44118630

CALCULATED PROPERTIES

• Acid pKa: 19.999077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79065996
• LogD (pH = 7.4): 0.82847303
• Log P: 0.82897735
• Molar Refractivity: 43.6848 cm^3
• Polarizability: 16.506649 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%