3-(2-methylphenyl)aniline

• ChemBase ID: 91688
• Molecular Formular: C13H13N
• Molecular Mass: 183.24902
• Monoisotopic Mass: 183.10479942
• SMILES: Nc1cccc(c1)c1ccccc1C
• Canonical SMILES: Nc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C13H13N/c1-10-5-2-3-8-13(10)11-6-4-7-12(14)9-11/h2-9H,14H2,1H3
• InChIKey: VSKSSQACZWHPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)aniline
• IUPAC Traditional name: 3-(2-methylphenyl)aniline
• Synonyms: 2'-Methyl [1,1'-biphenyl]-3-amine; 2'-Methyl-[1,1'-biphenyl]-3-amine; (2'-methylbiphenyl-3-yl)amine

Database IDs

• CAS Number: 400745-54-2; 728864-96-8
• MDL Number: MFCD03424663
• PubChem SID: 162078387
• PubChem CID: 1515982

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2755592
• LogD (pH = 7.4): 3.3045835
• Log P: 3.3049667
• Molar Refractivity: 60.9358 cm^3
• Polarizability: 24.359646 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%