4-(4-methylphenoxy)aniline hydrochloride

• ChemBase ID: 251103
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: O(c1ccc(cc1)C)c1ccc(N)cc1.Cl
• Canonical SMILES: Cc1ccc(cc1)Oc1ccc(cc1)N.Cl
• InChI: InChI=1S/C13H13NO.ClH/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13;/h2-9H,14H2,1H3;1H
• InChIKey: PDPVJVJGFNXYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenoxy)aniline hydrochloride
• IUPAC Traditional name: 4-(4-methylphenoxy)aniline hydrochloride
• Synonyms: 4-(4-methylphenoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD07284064
• PubChem SID: 164307013
• PubChem CID: 6602993

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1302109
• LogD (pH = 7.4): 3.1576667
• Log P: 3.1580284
• Molar Refractivity: 62.0404 cm^3
• Polarizability: 23.587791 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 3.512

Product Information

• Purity: 95%