4-(2H3)methylbenzene-1,3-diamine

• ChemBase ID: 136596
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: Cc1ccc(cc1N)N
• Canonical SMILES: Nc1ccc(c(c1)N)C
• InChI: InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3
• InChIKey: VOZKAJLKRJDJLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₃)methylbenzene-1,3-diamine
• IUPAC Traditional name: 4-(^2H₃)methylbenzene-1,3-diamine
• Synonyms: 2,4-Diaminotoluene-methyl-d3; 2,4-Toluenediamine-methyl-d3; 4-Methyl-d3-1,3-phenylenediamine; 4-Methyl-d3-m-phenylenediamine; 2,4-Diaminotoluene-α,α,α-d3; 4-(Methyl-d3)-1,3-benzenediamine; Toluene-2,4-diamine-d3; 1,3-Diamino-4-(methyl-d3)benzene; 2,4-Diamino-1-(methyl-d3)benzene; 2,4-Tolylenediamine-d3; 3-Amino-4-(methyl-d3)aniline; 4-(Methyl-d3)-1,3-benzendiamine; 4-(Methyl-d3)-1,3-phenylenediamine; 4-(Methyl-d3)-m-phenylenediamine; Eucanine GB-d3; Fouramine J-d3; Fourrine M-d3; Pelagol J-d3; Renal MD-d3; TDA-d3; Zoba GKE-d3; m-Toluenediamine-d3; m-Tolylenediamine-d3; 2,4-Diaminotoluene-d3

Database IDs

• CAS Number: 71111-08-5
• MDL Number: MFCD01861583
• PubChem SID: 162230866
• PubChem CID: 6913181

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.48729223
• LogD (pH = 7.4): 0.82230073
• Log P: 0.8288153
• Molar Refractivity: 40.5 cm^3
• Polarizability: 14.461324 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 104-106°C; 97-99 °C(lit.)
• Mass Shift: M+3

Safety Information

• Storage Condition: Refrigerator, under inert atmosphere
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-21-25-43-48/22-51/53-62-68
• Safety Statements: 53-45-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H317-H341-H350-H361f-H373-H411
• GHS Precautionary statements: P201-P273-P280-P301 + P310-P308 + P313

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 125.13 by atom % calculation
• Empirical Formula (Hill Notation): C7D3H7N2

DETAILS

Sigma Aldrich - 733938

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - D416782

2,4-Diaminotoluene (D416780). Aromatic amines likely to have high carcinogenic potency. QSARs of aromatic amines.

REFERENCES

• Franke, R., et al.: Carcinogenesis, 22, 1561 (2001)
• Benigni, R., et al.: Chem. Rev., 105, 1767 (2001)
• Benigni, R., et al.: Environ. Mol. Mutagen., 50, 152 (2001)