4-叔-丁基-2,6-二甲基-3,5-二硝基苯胺 | 107342-55-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-叔-丁基-2,6-二甲基-3,5-二硝基苯胺
• 中文别名: 嘧啶,4-(1-甲基乙基)-2-苯基-(9CI)
• 英文名称: 1-tert-butyl-3,5-dimethyl-4-amino-2,6-dinitrobenzenet
• 英文别名: 1-amino-4-tert-butyl-2,6-dimethyl-3,5-dinitrobenzene；1-tert-butyl-3,5-dimethyl-4-amino-2,6-dinitrobenzene；4-amino-2,6-dinitro-1-t-butylxylene；4-amino-musk xylene；musk xylene-4-amine；4-NH2-musk xylene；4-Tert-butyl-2,6-dimethyl-3,5-dinitroaniline
• CAS: 107342-55-2
• 化学式: C₁₂H₁₇N₃O₄
• 分子量: 267.285
• InChiKey: PWFQZSWKBRPKJI-UHFFFAOYSA-N

物化性质

• 沸点：
  429.2±45.0 °C(Predicted)
• 密度：
  1.245±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  19
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  118
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2921430090

反应信息

• 作为反应物：
  描述：

  4-叔-丁基-2,6-二甲基-3,5-二硝基苯胺 生成 5-叔-丁基-4,6-二硝基间二甲苯
  参考文献：
  名称：

  Tchitchibabine, Bulletin de la Societe Chimique de France, 1932, vol. <4> 51, p. 1436,1441

  摘要：

  DOI：
• 作为产物：
  描述：

  4-叔丁基-2,6-二甲基苯胺 在 硫酸 、 硝酸 作用下， 生成 4-叔-丁基-2,6-二甲基-3,5-二硝基苯胺
  参考文献：
  名称：

  Baur, Chemische Berichte, 1900, vol. 33, p. 2564

  摘要：

  DOI：

文献信息

• Haemoglobin binding of a musk xylene metabolite in man
  作者：JENS RIEDEL、GERHARD BIRNER、CORINNE VAN DORP、HANS-GUNTER NEUMANN、WOLFGANG DEKANT

  DOI：10.1080/004982599238399

  日期：1999.1

  1. Musk xylene (1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene) is used as a fragrance component in toiletries, detergents and skin care products. Musk xylene is widely distributed in the environment and has been identified as a persistent contaminant in fish and in mothers' milk. Experimental data in man indicate a slow elimination of musk xylene and a potential for accumulation. Nitroarenes map be biotransformed to the respective amines. Some aromatic amines are known to be tumorigenic in animals and in man. Quantitation of the binding of those aromatic amines to haemoglobin has been proposed as a biomarker of internal exposure.2. To determine bioavailability, metabolic reduction and haemoglobin binding of musk xylene in man, we investigated the presence of musk xylene metabolites bound to haemoglobin in blood samples from rat and from 10 human volunteers not knowingly exposed to musk xylene.3. Haemoglobin from the blood samples was isolated, and bound metabolites were liberated as amines by alkaline hydrolysis. In haemoglobin samples from all individuals, 1-tert-butyl-3,5-dimethyl-4-amino-2,6-dinitrobenzene and, after chemical derivatization, the corresponding N-perfluoropropyl amide were identified by GC/MS using electron-impact and electron-capture mass spectrometry.4. The amounts of 1-tert-butyl-3,5-dimethyl-4-amino-2,6-dinitrobenzene bound to haemoglobin in the human blood samples ranged from 13 to 46 fmol/mg haemoglobin.5. These data demonstrate that musk xylene is bioavailable in man. The use of haemoglobin binding as a biomarker for nitromusk exposure in the general population warrants further studies.
• DE99256
  申请人：——

  公开号：——

  公开（公告）日：——
• DE90291
  申请人：——

  公开号：——

  公开（公告）日：——
• Nitro musks, nitro musk amino metabolites and polycyclic musks in sewage sludges
  作者：D Herren、J.D Berset

  DOI：10.1016/s0045-6535(99)00325-2

  日期：2000.3

  Nitro- and polycyclic musks were quantified in sewage sludge samples from different catchment areas using high-resolution gas chromatography (HRGC) and ion-trap MS/MS. Collision induced dissociation (CID) turned out to be a useful tool for quantification of the analytes. Negative chemical ionization (NCI) quadrupole MS in the selected ion mode (SIM) showed similar sensitivities compared to ion trap MS/MS. Among the nitro musks, musk ketone (MK) and musk xylene (MX) were the main compounds in predominantly domestic sewage sludges, found at low mu g/kg dry matter (d.m.) whereas polycyclic musks were present in domestic as well as in industrial sludges up to 12 mg/kg d.m. Galaxolide (HHCB) and Tonalide (AHTN) were the major polycyclic musks found in the sludges. Amino metabolites of the nitro musks, amino musk xylene (AMA), amino musk moskene (AMM) and amino musk ketone (AMK) were detected for the first time in sewage sludges, and reached partly higher concentrations compared to the parent compounds. (C) 1999 Elsevier Science Ltd. All rights reserved.
• Acute aquatic toxicities of four musk xylene derivatives on Daphnia magna
  作者：A Behechti、K.-W Schramm、A Attar、J Niederfellner、A Kettrup

  DOI：10.1016/s0043-1354(97)00361-8

  日期：1998.3

  Musk xylene derivatives were obtained by hydration of the parent compound. These materials were assayed for acute toxicity on Daphnoa magna. In contrast to the parent compound all these reduction products showed acute toxicities below their water solubility. The para-amino-dinitro-musk xylene was highly toxic (EC50 = 0.00025 mg L-1). Ortho- and ortho-para and triamino-musk-xylene were less toxic and showed EC50-values of 1.07, 23.3, 58.8 mg L-1 respectively. A 1:1:1:1 mixture of all derivatives, each in a concentration corresponding to 1/4 of EC50, exhibited a strong concentration-additivity relationship. (C) 1998 Elsevier Science Ltd. All rights reserved.