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151-67-7 分子结构
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2-bromo-2-chloro-1,1,1-trifluoroethane

ChemBase编号:1030
分子式:C2HBrClF3
平均质量:197.3815496
单一同位素质量:195.89022437
SMILES和InChIs

SMILES:
BrC(Cl)C(F)(F)F
Canonical SMILES:
ClC(C(F)(F)F)Br
InChI:
InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H
InChIKey:
BCQZXOMGPXTTIC-UHFFFAOYSA-N

引用这个纪录

CBID:1030 http://www.chembase.cn/molecule-1030.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
2-bromo-2-chloro-1,1,1-trifluoroethane
IUPAC传统名
halothane
商标名
Anestan
Chalothane
Fluktan
Halan
Halotan
Halsan
Narcotan
Narcotane
Narkotan
Phthorothanum
Rhodialothan
Halothane
Fluothane
别名
1-溴-1-氯-2,2,2-三氟乙烷
Alotano [Dcit]
Bromchlortrifluoraethanum
Bromochlorotrifluoroethane
Cf3chclbr
Freon 123b1
Ftorotan [Russian]
Fluorothane
Fluorotane
Ftuorotan
Halotano [INN-Spanish]
Halothan
Halothanum [INN-Latin]
Narcotann Ne-Spofa [Russian]
2-Bromo-2-Chloro-1,1,1-Trifluoroethane
Halothane
1-Bromo-1-chloro-2,2,2-trifluoroethane
Halothane
2-Bromo-2-chloro-1,1,1-trifluoroethane
CAS号
151-67-7
EC号
205-796-5
MDL号
MFCD00009602
Beilstein号
1736947
默克索引号
144603
PubChem SID
24891772
46506589
24850204
160964493
PubChem CID
3562
CHEBI ID
5615
ATC码
N01AB01
CHEMBL
931
Chemspider ID
3441
DrugBank ID
DB01159
IUPHAR配体索引
2401
KEGG ID
D00542
美国药典/FDA物质标识码
UQT9G45D1P
维基百科标题
Halothane

理论计算性质

理论计算性质

JChem ALOGPS 2.1
质子受体 质子供体
LogD (pH = 5.5) 2.1193552  LogD (pH = 7.4) 2.1193552 
Log P 2.1193552  摩尔折射率 24.6331 cm3
极化性 9.491309 Å3 极化表面积 0.0 Å2
可自由旋转的化学键 里宾斯基五规则 true 
Log P 2.5  LOG S -1.71 
溶解度 3.81e+00 g/l 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
3.45 mg/ml expand 查看数据来源
沸点
49-50°C expand 查看数据来源
50.2 °C(lit.) expand 查看数据来源
密度
1.872 expand 查看数据来源
1.872 g/mL at 25 °C(lit.) expand 查看数据来源
折射率
1.3691 expand 查看数据来源
n20/D 1.369 expand 查看数据来源
n20/D 1.369(lit.) expand 查看数据来源
蒸汽压
4.5 psi ( 20 °C) expand 查看数据来源
疏水性(logP)
2.7 expand 查看数据来源
保存注意事项
Light Sensitive expand 查看数据来源
RTECS编号
KH6550000 expand 查看数据来源
欧盟危险性物质标志
有毒(Toxic) 有毒(Toxic) (T) expand 查看数据来源
刺激性(Irritant) 刺激性(Irritant) (Xi) expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
危险公开号
41-68 expand 查看数据来源
61-37/38-41 expand 查看数据来源
安全公开号
26-36/37/39 expand 查看数据来源
53-23-26-36/37-45 expand 查看数据来源
TSCA收录
expand 查看数据来源
GHS危险品标识
GHS05 expand 查看数据来源
GHS07 expand 查看数据来源
GHS08 expand 查看数据来源
GHS警示词
Danger expand 查看数据来源
GHS危险声明
H315-H318-H335-H360 expand 查看数据来源
H318-H341 expand 查看数据来源
GHS警示性声明
P201-P261-P280-P305 + P351 + P338-P308 + P313 expand 查看数据来源
P280-P281-P305+P351+P338-P310-P405-P501A expand 查看数据来源
个人保护装置
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) expand 查看数据来源
保存温度
2-8°C expand 查看数据来源
排泄
Renal expand 查看数据来源
代谢
Hepatic (CYP2E1) expand 查看数据来源
相关基因信息
human ... ATP5D(513), GLRA1(2741), GRIA1(2890), KCNN4(3783) expand 查看数据来源
纯度
≥99% expand 查看数据来源
≥99.0% (GC) expand 查看数据来源
99% expand 查看数据来源
其他组分
0.01% thymol as stabilizer expand 查看数据来源
线性分子式
BrCH(Cl)CF3 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
DrugBank -  DB01159 external link
Item Information
Drug Groups approved
Description A nonflammable, halogenated, hydrocarbon anesthetic that provides relatively rapid induction with little or no excitement. Analgesia may not be adequate. nitrous oxide is often given concomitantly. Because halothane may not produce sufficient muscle relaxation, supplemental neuromuscular blocking agents may be required. (From AMA Drug Evaluations Annual, 1994, p178)
Indication For the induction and maintenance of general anesthesia
Pharmacology Halothane is a general inhalation anesthetic used for induction and maintenance of general anesthesia. It reduces the blood pressure and frequently decreases the pulse rate and depresses respiration. It induces muscle relaxation and reduces pains sensitivity by altering tissue excitability. It does so by decreasing the extent of gap junction mediated cell-cell coupling and altering the activity of the channels that underlie the action potential.
Toxicity Toxic effects of halothane include malignant hyperthermia and hepatitis.
Affected Organisms
Humans and other mammals
Biotransformation Halothane is metabolized in the liver, primarily by CYP2E1, and to a lesser extent by CYP3A4 and CYP2A6.
References
Bovill JG: Inhalation anaesthesia: from diethyl ether to xenon. Handb Exp Pharmacol. 2008;(182):121-42. [Pubmed]
External Links
Wikipedia
RxList
Sigma Aldrich -  B4388 external link
包装
125, 250 mL in glass bottle
Application
2-Bromo-2-chloro-1,1,1-trifluoroethane, or halothane, has been used in a study that combined molecular simulations with free energy simulations to study solvation of halothane in polarizable water and methanol. Halothane has also been used in a study to investigate the interaction of anesthetics with the Rho GTPase regulator Rho GDP dissociation inhibitor.
Biochem/physiol Actions
Inhalation anesthetic. In an effect believed to be independent of anesthesia, halothane inhibits synthesis of 5-hydroxytryptamine in brain tissue, probably at the tryptophan hydroxylase step.1
Sigma Aldrich -  16730 external link
Biochem/physiol Actions
Inhalation anesthetic. In an effect believed to be independent of anesthesia, halothane inhibits synthesis of 5-hydroxytryptamine in brain tissue, probably at the tryptophan hydroxylase step.1

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Bovill JG: Inhalation anaesthesia: from diethyl ether to xenon. Handb Exp Pharmacol. 2008;(182):121-42. Pubmed
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专利

专利

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