(1R)-1-[(2R,3aR,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

• ChemBase编号: 102172
• 分子式: C8H11Cl3O6
• 平均质量: 309.52834
• 单一同位素质量: 307.96212111
• SMILES: C([C@H]([C@@H]1[C@@H]([C@@H]2[C@H](O1)O[C@@H](O2)C(Cl)(Cl)Cl)O)O)O
• Canonical SMILES: OC[C@H]([C@H]1O[C@H]2[C@@H]([C@H]1O)O[C@H](O2)C(Cl)(Cl)Cl)O
• InChI: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1
• InChIKey: OJYGBLRPYBAHRT-IPQSZEQASA-N

名称和登记号

名称

• IUPAC标准名: (1R)-1-[(2R,3aR,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
• IUPAC传统名: (1R)-1-[(2R,3aR,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
• 别名: α-氯醛糖; 氯醛糖; 1,2-O-(2,2,2-三氯亚乙基)-α-D-呋喃(型)葡萄糖; 氯醛糖; α-氯醛糖; α-CHLORALOSE, REAGENT GRADE; 1,2-O-(2,2,2-Trichloroethylidene)-α-D-glucofuranose; Chloralose; α-Chloralose; Chloralose; Anhrdro-D-glucochloral; α-CHLORALOSE; Anhydro-D-glucochloral; α-Chloralose

登记号

• CAS号: 15879-93-3
• EC号: 240-016-7
• MDL号: MFCD00005542
• Beilstein号: 85418
• PubChem SID: 24892236; 24868848; 24853848; 162088373
• PubChem CID: 7057995

理论计算性质

• Acid pKa: 12.800186
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.08322292
• LogD (pH = 7.4): 0.08322121
• Log P: 0.08322294
• 摩尔折射率: 58.1489 cm^3
• 极化性: 24.079504 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: ethanol: soluble0.1 M, clear, colorless; ethanol: soluble10 mg/mL, clear to slightly hazy, colorless to faintly yellow (or yellow-brown)
• 熔点: 178-182 °C; 182-184°C
• 比旋光度: [α]20/D +17±2°, 5 hr, c = 2% in ethanol; [α]23/D +17.5°, c = 5 in methanol

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: FM9450000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 1
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 澳大利亚Hazchem: 2X
• 危险公开号: 20/22; R:20/22
• 安全公开号: 16-24/25-28; S:16-28-24/25
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H332
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: ~85%; ≥98%; ≥98.0% (chloralose, AT); 90% min
• 级别: PESTANAL®, analytical standard; REAGENT
• 燃烧残渣: <0.1%
• 杂质: <0.001% Phosphorus (P); <0.1% Insoluble matter; ≤20% β-anomer
• 痕量阳离子: Al: <0.0005%; Ca: <0.002%; Cu: <0.0005%; Fe: <0.0005%; K: <0.005%; Mg: <0.0005%; Na: <0.005%; NH4+: <0.05%; Pb: <0.001%; Zn: <0.0005%
• 痕量阴离子: sulfate (SO42-): <0.05%
• Empirical Formula (Hill Notation): C8H11Cl3O6

详细说明

MP Biomedicals - 05210212

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100459

Purity: 90% min.
May contain approx. 10%
β-isomer

Sigma Aldrich - C0128

Application
Used as an anesthetic for laboratory animals
包装
1 kg in poly bottle
25, 100, 500 g in poly bottle

Sigma Aldrich - C8091

Application
Used as an anesthetic for laboratory animals

Sigma Aldrich - 23120

Components
~85% α-氯醛糖与 ~15% β-氯醛糖的异构体混合物
Application
Used as an anesthetic for laboratory animals
包装
25, 100, 500 g in poly bottle

Sigma Aldrich - 106208

Application
Used as an anesthetic for laboratory animals
Other Notes
残留物 α-氯醛糖

Sigma Aldrich - 45373

Components
约 92% α-氯醛糖与约 8% β-氯醛糖的异构体混合物
Application
Used as an anesthetic for laboratory animals
法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH