2-methyl(1,2,3,4,5,6-13C6)aniline

• ChemBase编号: 178720
• 分子式: C7H9N
• 平均质量: 113.10898903
• 单一同位素质量: 113.09362832
• SMILES: [13cH]1[13cH][13cH][13cH][13c]([13c]1C)N
• Canonical SMILES: C[13c]1[13cH][13cH][13cH][13cH][13c]1N
• InChI: InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3/i2+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: RNVCVTLRINQCPJ-WBJZHHNVSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl(1,2,3,4,5,6-^1^3C₆)aniline
• IUPAC传统名: 2-methyl(1,2,3,4,5,6-^1^3C₆)aniline
• 别名: o-Toluidine-13C; 1-Amino-2-methylbenzene-13C; 2-Amino-1-methylbenzene-13C; 2-Aminotoluene-13C; 2-Methyl-1-aminobenzene-13C; 2-Methylaniline-13C; 2-Methylbenzenamine-13C; 2-Methylphenylamine-13C; 2-Tolylamine-13C; NSC 15348-13C; o-Aminotoluene-13C; o-Methylaniline-13C; o-Methylbenzenamine-13C; 2-Toluidine-13C6

登记号

• PubChem SID: 164234630
• PubChem CID: 71752619

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.618431
• LogD (pH = 7.4): 1.6572233
• Log P: 1.6577413
• 摩尔折射率: 35.7996 cm^3
• 极化性: 13.263299 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Brown Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T536208

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

参考文献

• 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