2-(3-methylphenoxy)aniline

• ChemBase ID: 19534
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: O(c1c(N)cccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Oc1ccccc1N
• InChI: InChI=1S/C13H13NO/c1-10-5-4-6-11(9-10)15-13-8-3-2-7-12(13)14/h2-9H,14H2,1H3
• InChIKey: FIOLZDYDNLDKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenoxy)aniline
• IUPAC Traditional name: 2-(3-methylphenoxy)aniline
• Synonyms: 2-(3-Methylphenoxy)aniline; 2-m-Tolyloxy-phenylamine

Database IDs

• CAS Number: 60287-67-4
• MDL Number: MFCD04610242
• PubChem SID: 160982841
• PubChem CID: 2060829

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%