1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine

• ChemBase ID: 157301
• Molecular Formular: C20H20N2
• Molecular Mass: 288.3862
• Monoisotopic Mass: 288.16264865
• SMILES: Cc1ccc(cc1)Nc1cccc(c1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Nc1cccc(c1)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H20N2/c1-15-6-10-17(11-7-15)21-19-4-3-5-20(14-19)22-18-12-8-16(2)9-13-18/h3-14,21-22H,1-2H3
• InChIKey: PIBIAJQNHWMGTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine
• IUPAC Traditional name: 1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine
• Synonyms: N,N′-(p-Phenylene)ditoluidine; N,N′-Di-(p-tolyl)-p-phenylenediamine; DTPD; N,N′-(对亚苯基)二甲苯胺; N,N′-二-(对甲苯基)对苯二胺

Database IDs

• CAS Number: 620-91-7
• MDL Number: MFCD00222575
• PubChem SID: 162251438; 24860559
• PubChem CID: 16212159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.8798785
• LogD (pH = 7.4): 5.8799396
• Log P: 5.87994
• Molar Refractivity: 93.1128 cm^3
• Polarizability: 35.413765 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C20H20N2

DETAILS

Sigma Aldrich - 33865

Other Notes
Standard for the assay of additives in rubber1