4-methyl-N,N-bis(4-methylphenyl)aniline

• ChemBase ID: 146577
• Molecular Formular: C21H21N
• Molecular Mass: 287.39814
• Monoisotopic Mass: 287.16739968
• SMILES: Cc1ccc(cc1)N(c1ccc(cc1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N(c1ccc(cc1)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H21N/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h4-15H,1-3H3
• InChIKey: YXYUIABODWXVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N,N-bis(4-methylphenyl)aniline
• IUPAC Traditional name: 4-methyl-N,N-bis(4-methylphenyl)aniline
• Synonyms: Tri-p-tolylamine; 4,4',4''-trimethyltriphenylamine; 三(对甲苯基)胺

Database IDs

• CAS Number: 1159-53-1
• EC Number: 214-595-1
• MDL Number: MFCD00674043
• PubChem SID: 24869597; 162240771
• PubChem CID: 70873

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.83507
• LogD (pH = 7.4): 6.83507
• Log P: 6.83507
• Molar Refractivity: 94.3421 cm^3
• Polarizability: 36.063988 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 114-118 °C(lit.)

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3C6H4)3N

DETAILS

Sigma Aldrich - 459763

Packaging
1 g in glass bottle