2-(4-methylphenoxy)aniline

• ChemBase ID: 19549
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1(Oc2ccc(cc2)C)c(N)cccc1
• Canonical SMILES: Cc1ccc(cc1)Oc1ccccc1N
• InChI: InChI=1S/C13H13NO/c1-10-6-8-11(9-7-10)15-13-5-3-2-4-12(13)14/h2-9H,14H2,1H3
• InChIKey: CBFBLDXMJDSGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxy)aniline
• IUPAC Traditional name: 2-(4-methylphenoxy)aniline
• Synonyms: 2-(4-Methylphenoxy)aniline; 2-p-Tolyloxy-phenylamine

Database IDs

• CAS Number: 20927-98-4
• MDL Number: MFCD00035923
• PubChem SID: 160982856
• PubChem CID: 88730

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1561635
• LogD (pH = 7.4): 3.158005
• Log P: 3.1580284
• Molar Refractivity: 62.0404 cm^3
• Polarizability: 23.589909 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 132°C
• Hydrophobicity(logP): 3.692

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%