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

• ChemBase ID: 136593
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: Cc1c(cccc1N)N
• Canonical SMILES: Nc1cccc(c1C)N
• InChI: InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3
• InChIKey: RLYCRLGLCUXUPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methylbenzene-1,3-diamine
• IUPAC Traditional name: 2-(^2H₃)methylbenzene-1,3-diamine
• Synonyms: 2,6-Toluenediamine-α,α,α-d3; 2,6-Tolylenediamine-α,α,α-d3; 2-Methyl-d3-m-phenylenediamine; 2,6-Diaminotoluene-α,α,α-d3; 2-(Methyl-d3)-1,3-benzenediamine; Toluene-2,6-diamine-d3; 1,3-Diamino-2-(methyl-d3)benzene; 2,6-Diamino-1-(methyl-d3)benzene; 2,6-Toluylenediamine-d3; 2,6-Tolylenediamine-d3; 2-(Methyl-d3)-1,3-phenylenediamine; 2-(Methyl-d3)-m-phenylenediamine; NSC 147490-d3; 2,6-Diaminotoluene-d3

Database IDs

• CAS Number: 362049-58-9
• MDL Number: MFCD01861584
• PubChem SID: 162230863
• PubChem CID: 71309934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6253353
• LogD (pH = 7.4): 0.8255554
• Log P: 0.8288153
• Molar Refractivity: 40.5 cm^3
• Polarizability: 14.461332 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: Off-White to Pale Grey Solid
• Melting Point: 102-104°C; 104-106 °C(lit.)
• Mass Shift: M+3

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-43-51/53-68
• Safety Statements: 24-36/37-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H317-H341-H411
• GHS Precautionary statements: P273-P280

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 125.10 by atom % calculation
• Empirical Formula (Hill Notation): C7D3H7N2

DETAILS

Sigma Aldrich - 733903

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 - D416787

Labelled 2,6-Diaminotoluene (D416785). 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)