4-(Methyl-d3)-1,3-benzenediamine

Base Information

• Chemical Name: 4-(Methyl-d3)-1,3-benzenediamine
• CAS No.: 71111-08-5
• Molecular Formula: C7H7 D3 N2
• Molecular Weight: 125.19
• European Community (EC) Number: 663-405-7
• DSSTox Substance ID: DTXSID60991420
• Wikidata: Q82981165
• Mol file: 71111-08-5.mol

Synonyms:71111-08-5;4-(Methyl-d3)-1,3-benzenediamine;4-(trideuteriomethyl)benzene-1,3-diamine;2,4-DIAMINOTOLUENE-ALPHA,ALPHA,ALPHA-D3;1,3-Benzenediamine, 4-(methyl-d3)-;2,4-Diaminotoluene D3;DTXSID60991420;4-(?H?)methylbenzene-1,3-diamine;CS-T-52429;4-(~2~H_3_)Methylbenzene-1,3-diamine;D98854;2,4-Diaminotoluene-alpha,alpha,alpha-d3, 98 atom % D, 98% (CP)

Chemical Property of 4-(Methyl-d3)-1,3-benzenediamine

Chemical Property:

• Vapor Pressure: 0.00188mmHg at 25°C
• Melting Point: 104-106°C
• Boiling Point: 292°C at 760 mmHg
• Flash Point: 149.5°C
• PSA: 52.04000
• Density: 1.135g/cm³
• LogP: 2.32180
• Storage Temp.: Refrigerator
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 125.103228565
• Heavy Atom Count: 9
• Complexity: 92.9

Purity/Quality:

99% ^*data from raw suppliers

2,4-Diaminotoluene-d3 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,N
• Hazard Codes: T,N
• Statements: 45-21-25-43-48/22-51/53-62-68
• Safety Statements: 53-45-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)N)N
• Isomeric SMILES: [2H]C([2H])([2H])C1=C(C=C(C=C1)N)N
• Uses: 2,4-Diaminotoluene (D416780). Aromatic amines likely to have high carcinogenic potency. QSARs of aromatic amines.