2-(2H3)methyl(2H4)aniline

• ChemBase ID: 178719
• Molecular Formular: C7H9N
• Molecular Mass: 107.15306
• Monoisotopic Mass: 107.07349929
• SMILES: c1cccc(c1C)N
• Canonical SMILES: Cc1ccccc1N
• InChI: InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3
• InChIKey: RNVCVTLRINQCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl(^2H₄)aniline
• IUPAC Traditional name: 2-(^2H₃)methyl(^2H₄)aniline
• Synonyms: o-Toluidine-d7; 1-Amino-2-methylbenzene-d7; 2-Amino-1-methylbenzene-d7; 2-Aminotoluene-d7; 2-Methyl-1-aminobenzene-d7; 2-Methylaniline-d7; 2-Methylbenzenamine-d7; 2-Methylphenylamine-d7; 2-Tolylamine-d7; NSC 15348-d7; o-Aminotoluene-d7; o-Methylaniline-d7; o-Methylbenzenamine-d7; 2-Toluidine-d7

Database IDs

• CAS Number: 68408-22-0
• PubChem SID: 164234629
• PubChem CID: 45040548

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.618431
• LogD (pH = 7.4): 1.6572233
• Log P: 1.6577413
• Molar Refractivity: 35.7996 cm^3
• Polarizability: 13.36278 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Light Beige Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T536207

A labelled carcinogenic and toxic aromatic amine contains in hair dye, henna and dyed hair samples.

REFERENCES

• El-Bayoumy, K., et al.: Cancer Res., 46, 6064 (1986)
• Turesky, R., et al.: Chem. Res. Toxicol., 16, 1162 (1986)
• Andrew, A., et al.: Int. J. Cancer, 109, 581 (1986)
• Pinheiro, H., et al.: Dyes Pigments, 61, 121 (1986)
• Kirkland, D., et al.: Mutat. Res., 5