1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene

• ChemBase编号: 107737
• 分子式: C12H15N3O6
• 平均质量: 297.264
• 单一同位素质量: 297.09608522
• SMILES: Cc1c(c(c(c(C)c1[N+](=O)[O-])[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C
• InChI: InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3
• InChIKey: XMWRWTSZNLOZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene
• IUPAC系统名: 1-tert-Butyl-3,5-dimethyl-2,4,6-trinitrobenzene
• IUPAC传统名: musk xylene
• 别名: 二甲苯麝香 溶液; 1-tert-Butyl-3,5-dimethyl-2,4,6-trinitrobenzene; 2,4,6-Trinitro-5-tert-butyl-m-xylene; 5-tert-Butyl-2,4,6-trinitro-m-xylene; Moschus xylol; Musk xylol; NSC 59844; Xylene Musk; 2,4,6-Trinitro-1,3-dimethyl-5-tert-butylbenzene; 2,4,6-Trinitro-3,5-dimethyl-tert-butylbenzene; 2,4,6-TRINITRO-1-tert-BUTYL-3,5-DIMETHYLBENZENE; Musk xylene; Musk xylene solution

登记号

• CAS号: 81-15-2
• EC号: 200-835-2; 201-329-4
• MDL号: MFCD00024270
• Beilstein号: 2015910
• PubChem SID: 24870103; 162095454
• PubChem CID: 62329
• CHEMBL: 228513
• Chemspider ID: 56123
• KEGG ID: C19462
• 医学主题词(MeSH): musk+xylene
• 维基百科标题: Musk_xylene

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.3650975
• LogD (pH = 7.4): 4.3650975
• Log P: 4.3650975
• 摩尔折射率: 76.7804 cm^3
• 极化性: 26.957434 Å^3
• 极化表面积: 137.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 150 ng dm^-1 in water
• 外观: Yellow crystals
• 熔点: 110°C
• 闪点: 2 °C; 35.6 °F
• 自燃点: 305–341 °C
• 蒸汽压: 9.7 mPa (at 40 °C)
• 分配系数: 4.369
• 气味: Musk-like

安全信息

• 欧盟危险性物质标志: 爆炸性(Explosive) (E); 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1648; 2956
• 德国WGK号: 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-20/21/22-36; R2, R40, R50/53
• 安全公开号: 16-36/37; S2, S36/37, S46, S60, S61
• 欧盟危险品索引: 609-068-00-1
• GHS危险品标识: GHS02; GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H302-H312-H318-H332
• GHS警示性声明: P210-P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 浓度: 100 ng/μL in acetonitrile
• 级别: analytical standard, for environmental analysis

详细说明

MP Biomedicals - 05204822

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - M800200

Musk Xylene is a synthetic nitro musk. Musk Xylene is used in fragrances and soap to mimic natural musk. Studies suggest that formation of Xylene Musk adducts of rainbow trout Hb can be potentially used as biomarker of exposure.

参考文献

• Wisneski, H.S. et al.: Cosm. Toil., 111, 73 (1996)
• Kafferlein, H. et al.: Crit. Rev. Toxicol., 28, 431 (1996)
• Mottaleb, M.A. et al.: Aquat. Toxicol., 67, 315 (1996)