4-methyl-N-phenylaniline

• ChemBase ID: 69879
• Molecular Formular: C13H13N
• Molecular Mass: 183.24902
• Monoisotopic Mass: 183.10479942
• SMILES: N(c1ccc(cc1)C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)Nc1ccccc1
• InChI: InChI=1S/C13H13N/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-10,14H,1H3
• InChIKey: AGHYMXKKEXDUTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-phenylaniline
• IUPAC Traditional name: 4-methyl-N-phenylbenzamine
• Synonyms: N-Phenyl-p-toluidine; 4-Methyldiphenylamine; 4-Methyldiphenylamine; 4-methyl-n-phenylbenzenamine; 4-甲基二苯基胺

Database IDs

• CAS Number: 620-84-8
• EC Number: 210-655-6
• MDL Number: MFCD00092921
• PubChem SID: 162035604
• PubChem CID: 12109

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9265702
• LogD (pH = 7.4): 3.9265926
• Log P: 3.926593
• Molar Refractivity: 59.5854 cm^3
• Polarizability: 22.903471 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 85-86°C
• Boiling Point: 334°C
• Flash Point: 155°C(311°F)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 95+%; 98%