4-methyl-2-[(E)-2-(4-methylphenyl)diazen-1-yl]aniline

• ChemBase ID: 33417
• Molecular Formular: C14H15N3
• Molecular Mass: 225.289
• Monoisotopic Mass: 225.1265975
• SMILES: N(=N\c1ccc(cc1)C)/c1c(ccc(c1)C)N
• Canonical SMILES: Cc1ccc(cc1)/N=N/c1cc(C)ccc1N
• InChI: InChI=1S/C14H15N3/c1-10-3-6-12(7-4-10)16-17-14-9-11(2)5-8-13(14)15/h3-9H,15H2,1-2H3/b17-16+
• InChIKey: BBVUAJTZGSWJDD-WUKNDPDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[(E)-2-(4-methylphenyl)diazen-1-yl]aniline
• IUPAC Traditional name: 4-methyl-2-[(E)-2-(4-methylphenyl)diazen-1-yl]aniline
• Synonyms: 4-Methyl-2-[(E)-(4-methylphenyl)diazenyl]aniline; 4-Methyl-2-p-tolylazo-phenylamine

Database IDs

• CAS Number: 58010-91-6
• MDL Number: MFCD00025370
• PubChem SID: 160996724
• PubChem CID: 571869

CALCULATED PROPERTIES

• Acid pKa: 18.684029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5770197
• LogD (pH = 7.4): 4.577056
• Log P: 4.5770564
• Molar Refractivity: 75.1598 cm^3
• Polarizability: 26.250525 Å^3
• Polar Surface Area: 50.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34°C
• Hydrophobicity(logP): 4.351

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%