2,2,2-trichloroethane-1,1-diol

• ChemBase编号: 1347
• 分子式: C2H3Cl3O2
• 平均质量: 165.40302
• 单一同位素质量: 163.91986238
• SMILES: ClC(Cl)(Cl)C(O)O
• Canonical SMILES: OC(C(Cl)(Cl)Cl)O
• InChI: InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
• InChIKey: RNFNDJAIBTYOQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trichloroethane-1,1-diol
• IUPAC传统名: tosyl
• 商标名: Somnote; Aquachloral Supprettes
• 别名: 水合氯醛 溶液; 水合氯醛 溶液; `磨口连接头分离助剂' Fluka; 三氯乙醛 水合物; 氯醛 水合物; Trichloroacetaldehyde hydrate; Chloral hydrate solution; Chloral hydrate solution; ‘Ground joint separation aid’ Fluka; Chloral hydrate; Chloral hydrate; Trichloroacetaldehyde monohydrate; Tradenames: Aquachloral, Novo-Chlorhydrate, Somnos, Noctec, Somnote

登记号

• CAS号: 302-17-0
• EC号: 206-117-5
• MDL号: MFCD00044479
• Beilstein号: 1698497
• PubChem SID: 160964807; 24853847; 24849282; 46507155; 24893053
• PubChem CID: 2707
• CHEBI ID: 28142
• ATC码: N05CC01
• CHEMBL: 455917
• Chemspider ID: 2606
• DrugBank ID: DB01563
• KEGG ID: D00265
• 美国药典/FDA物质标识码: 418M5916WG
• 维基百科标题: Chloral_hydrate

理论计算性质

JChem

• Acid pKa: 9.509397
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.69231254
• LogD (pH = 7.4): 0.6889953
• Log P: 0.69235504
• 摩尔折射率: 29.2457 cm^3
• 极化性: 11.635822 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.88
• LOG S: -0.58
• 溶解度: 4.34e+01 g/l

分子性质

理化性质

• 溶解度: 793 mg/mL at 25 oC [YALKOWSKY,SH & HE,Y (2003)]
• 外观: Colorless solid
• 熔点: 57 °C(lit.); 57°C
• 沸点: 98°C
• 闪点: 16 °C; 60.8 °F
• 密度: 1.20 g/mL at 20 °C; 1.43 g/mL at 20 °C; 1.91 g/cm^3
• 疏水性(logP): 0.99 [HANSCH,C ET AL. (1995)]
• pKa: 9.66, 11.0
• pH值: 3.5-5.5 (20 °C, 10%)

安全信息

• RTECS编号: FM8750000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T)
• 联合国危险货物编号: 3286
• 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: 11-23/24/25-36/38-39/23/24/25; 25-36/38; R22 R36 R37 R38
• 安全公开号: 16-26-36/37-45; 25-45; 26-45
• GHS危险品标识: GHS02; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H225-H301-H312-H315-H319-H332-H370; H301-H315-H319
• GHS警示性声明: P210-P260-P280-P301 + P310-P305 + P351 + P338-P307 + P311; P301 + P310-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3286 3/PG 2
• 毒品管制信息: USDEA Schedule IV

药理学性质

• 给药途径: Oral codeine/syrup, rectal suppository
• 生物利用度: well absorbed
• 排泄: bile, feces, urine (various metabolites not unchanged)
• 半衰期: 8–10 hours in plasma
• 代谢: converted to trichloroethanol, hepatic and renal
• 法定药品分级: Schedule IV (US)
• 妊娠期药物分类: C (US)

产品相关信息

• 纯度: ≥98.0% (T); ≥99.5%; ≥99.7%; 99.5-101%
• 浓度: 1 g/mL
• 级别: p.a.; SAJ first grade; SAJ special grade
• 主要成分: chloral hydrate, 32%; methanol, 26%
• 适用性: complies for appearance of solution; complies for reaction against H2SO4
• 燃烧残渣: ≤0.1% (as SO4)
• 杂质: ≤0.002% heavy metals (as Pb); ≤0.1% non-volatile matter; chlor alcoholate, complies; organic volatile impurities, complies (GC); residual solvents, complies
• 痕量阴离子: chloride (Cl-): ≤50 mg/kg
• 品质说明: crystallized; meets analytical specification of Ph. Eur., BP, USP
• 线性分子式: Cl3CCH(OH)2

详细说明

DrugBank - DB01563

• Drug Groups: illicit; experimental
• Description: A hypnotic and sedative used in the treatment of insomnia. The safety margin is too narrow for chloral hydrate to be used as a general anesthetic in humans, but it is commonly used for that purpose in animal experiments. It is no longer considered useful as an anti-anxiety medication. [PubChem]
• Indication: Mainly used as a hyponotic in the treatment of insomnia; however, it is only effective as a hypnotic for short-term use. May be used as a routine sedative preoperatively to decrease anxiety and cause sedation and/or sleep with respiration depression or cough reflex.
• Biotransformation: Metabolized by the liver and erythrocytes to form trichloroethanol, an active metabolite. This reaction is catalyzed by alcohol dehydrogenase and other enzymes. Oxidation of chloral hydrate and trichloroethanol to trichloroacetic acid in the liver and kidneys also occurs to a lesser extent. Trichloroethanol also undergoes glucuronidation to produce an inactive metabolism.
• Absorption: Rapidly absorbed in the GI tract following oral or rectal administration. Chloral hydrate and its active metabolite, trichloroethanol, have been detected in CSF, umbilical cord blood, fetal blood, and amniotic fluid.
• Elimination: Trichloroethanol, trichloroethanol glucuronide, and trichloroacetic acid are excreted in the urine. Some trichloroethanol glucuronide may be secreted into bile and excreted in the feces.
• External Links: Wikipedia; RxList; Drugs.com

Sigma Aldrich - C8383

Application
Sedative/hypnotic that is used as an anesthetic for laboratory and farm animals.

Sigma Aldrich - 23100

Other Notes
可能实行销售限制

Sigma Aldrich - 84670

Application
粘在一起的磨口连接头的分离介质
Other Notes
可能实行销售限制