2-(3-methylphenoxy)aniline hydrochloride

• ChemBase ID: 255741
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: O(c1c(N)cccc1)c1cc(ccc1)C.Cl
• Canonical SMILES: Cc1cccc(c1)Oc1ccccc1N.Cl
• InChI: InChI=1S/C13H13NO.ClH/c1-10-5-4-6-11(9-10)15-13-8-3-2-7-12(13)14;/h2-9H,14H2,1H3;1H
• InChIKey: JWDSOQMUIOXPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenoxy)aniline hydrochloride
• IUPAC Traditional name: 2-(3-methylphenoxy)aniline hydrochloride
• Synonyms: 2-(3-methylphenoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD09971673
• PubChem SID: 164311651
• PubChem CID: 43810595

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.156165
• LogD (pH = 7.4): 3.158005
• Log P: 3.1580284
• Molar Refractivity: 62.0404 cm^3
• Polarizability: 23.590536 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 3.692

Product Information

• Purity: 95%