1-N-phenylbenzene-1,2,4-triamine

• ChemBase ID: 108891
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: Nc1ccc(Nc2ccccc2)c(N)c1
• Canonical SMILES: Nc1ccc(c(c1)N)Nc1ccccc1
• InChI: InChI=1S/C12H13N3/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,15H,13-14H2
• InChIKey: VOSLIUIVGWBSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-phenylbenzene-1,2,4-triamine
• IUPAC Traditional name: 1-N-phenylbenzene-1,2,4-triamine
• Synonyms: 2,4-DIAMINODIPHENYLAMINE; N(1)Phenyl-1,2,4-benzenetriamine; 2,4-Diaminodiphenylamine; 2,4-二氨基二苯基胺

Database IDs

• CAS Number: 136-17-4
• MDL Number: MFCD00025285
• PubChem SID: 162095652
• PubChem CID: 8683

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2240275
• LogD (pH = 7.4): 1.7422341
• Log P: 1.7553197
• Molar Refractivity: 63.945 cm^3
• Polarizability: 23.362154 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131°C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 23/24/25-33
• Safety Statements: 4-9-20-27-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H301-H311-H331-H373
• GHS Precautionary statements: P260-P301+P310-P361-P302+P352-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05209115

MP Biomedicals Rare Chemical collection