2,2,2-trifluoro-N-methyl-N-[tris(2H3)methylsilyl]acetamide

• ChemBase编号: 157406
• 分子式: C6H12F3NOSi
• 平均质量: 199.2462896
• 单一同位素质量: 199.0640252
• SMILES: C[Si](C)(C)N(C)C(=O)C(F)(F)F
• Canonical SMILES: CN([Si](C)(C)C)C(=O)C(F)(F)F
• InChI: InChI=1S/C6H12F3NOSi/c1-10(12(2,3)4)5(11)6(7,8)9/h1-4H3
• InChIKey: MSPCIZMDDUQPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-methyl-N-[tris(^2H₃)methylsilyl]acetamide
• IUPAC传统名: 2,2,2-trifluoro-N-methyl-N-[tris(^2H₃)methylsilyl]acetamide
• 别名: N-(三甲基-d9-硅烷基)-N-甲基三氟乙酰胺; N-甲基-N-(三甲基-d9-硅烷基)三氟乙酰胺; MSTFA-d9; N-(Trimethyl-d9-silyl)-N-methyltrifluoroacetamide; N-Methyl-N-(trimethyl-d9-silyl)trifluoroacetamide; 2,2,2-Trifluoro-N-methyl-N-(trimethylsilyl-d9)acetamide; MSTFA; N-Methyl-N-(trimethyl-d9)silyltrifluoracetamide; NSC 339701-d9; N-Methyl-N-(trimethylsilyl)trifluoroacetamide-d9

登记号

• CAS号: 945623-67-6
• MDL号: MFCD06658770
• PubChem SID: 162251543
• PubChem CID: 71312469

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0294
• LogD (pH = 7.4): 2.0294
• Log P: 2.0294
• 摩尔折射率: 36.9131 cm^3
• 极化性: 15.473485 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Colorless Oil
• 闪点: 26 °C; 78.8 °F
• 质量偏移: M+9

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 10-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H315-H319-H335
• GHS警示性声明: P261-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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥94.0% (GC)
• 级别: for GC derivatization
• 同位素纯度: 99 atom % D
• Empirical Formula (Hill Notation): C6D9H3F3NOSi

详细说明

Toronto Research Chemicals - M331127

A new labelled metabolite of Famprofazone in humans.

参考文献

• Caldwell, J., et al.: Biochem. J., 129, 11 (1972)
• Oh, E., et al.: Xenobiotica, 22, 377 (1972)
• Shin, H.S., et al.: J. Anal. Toxicol., 22, 55 (1972)