2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane

• ChemBase编号: 113
• 分子式: C3H2ClF5O
• 平均质量: 184.492396
• 单一同位素质量: 183.97143346
• SMILES: ClC(F)C(F)(F)OC(F)F
• Canonical SMILES: FC(OC(C(Cl)F)(F)F)F
• InChI: InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H
• InChIKey: JPGQOUSTVILISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane
• IUPAC传统名: enflurane
• 商标名: Alyrane; Efrane; Ethrane
• 别名: 2-氯-1,1,2-三氟乙基 二氟甲基 醚; 2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane; 2-Chloro-1,1,2-trifluoroethyl difluoromethyl ether; 2-Chloro-1,1,2-trifluoroethyl difluoromethyl ether; Anesthetic 347; Anesthetic Compound No. 347; Compound 347; Enflurano [INN-Spanish]; Enfluranum [INN-Latin]; Methylflurether; Ohio 347; Enflurane; 2-Chloro-1,1,2-trifluoroethyl difluoromethyl ether; 2-Chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane; Enflurane; 4-Chloro-1H,4H-perfluoro(2-oxabutane) 99+%

登记号

• CAS号: 13838-16-9
• EC号: 237-553-4
• MDL号: MFCD00069095
• Beilstein号: 1737129
• 默克索引号: 143581
• PubChem SID: 46505314; 160963576
• PubChem CID: 3226
• CHEBI ID: 4792
• ATC码: N01AB04
• CHEMBL: 1257
• Chemspider ID: 3113
• DrugBank ID: DB00228
• KEGG ID: D00543
• 美国药典/FDA物质标识码: 91I69L5AY5
• 维基百科标题: Enflurane

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7992094
• LogD (pH = 7.4): 2.7992094
• Log P: 2.7992094
• 摩尔折射率: 23.0654 cm^3
• 极化性: 8.945335 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.24
• LOG S: -1.67
• 溶解度: 3.90e+00 g/l

分子性质

理化性质

• 溶解度: Practically insoluble (5620 mg/L)
• 沸点: 56°C; 56-57°C
• 闪点: None
• 密度: 1.517
• 折射率: 1.303; 1.3030
• 疏水性(logP): 2.1; 2.459

安全信息

• 保存注意事项: Irritant/Keep Cold
• RTECS编号: KN6800000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36
• 安全公开号: 26
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H319
• GHS警示性声明: P280-P264-P305+P351+P338-P337+P313

药理学性质

• 蛋白结合率: 97%

产品相关信息

• 纯度: 95%; 97%

详细说明

DrugBank - DB00228

• Drug Groups: approved
• Description: An extremely stable inhalation anesthetic that allows rapid adjustments of anesthesia depth with little change in pulse or respiratory rate. [PubChem]
• Indication: Used for the induction and maintenance of general anaesthesia during surgery and cesarean section and also used for analgesia during vaginal delivery.
• Pharmacology: Enflurane is an extremely stable halogenated ether inhalation anesthetic that allows rapid adjustments of anesthesia depth with little change in pulse or respiratory rate. Enflurane induces muscle relaxation and reduces pains sensitivity by altering tissue excitability. Induction of and recovery from anesthesia with enflurane are rapid. Enflurane may provide a mild stimulus to salivation or tracheobronchial secretions. Pharyngeal and laryngeal reflexes are readily obtunded. In the cardiovascular system, enflurane is a mild negative inotrope, causing a marked decrease in systemic vascular resistance, thus leading to a decrease in mean arterial pressure. This results in a reflex tachycardia. Enflurane also decreases coronary vascular resistance and sensitizes the myocardium to circulating catecholamines. Enflurane is a strong respiratory depressant. It decreases tidal volume but may increase respiratory rate. It also causes bronchodilatationa and inhibits pulmonary macrophage activity and mucociliary activity. Enflurane principle action in the CNS is general anaesthesia with little analgesic effect. It causes increased cerebral blood flow in concentrations and may induce tonic/clonic muscle activity and epileptiform EEG traces. It also causes a marked decrease in skeletal muscle tone. Actions in the genitourinary system include a decreased renal blood flow and glomerular filtration rate and the tone of pregnant uterus is decreased.
• Toxicity: LD₅₀=5.4 ml/kg (oral, rat). Symptoms of acute overdose include nausea, vomiting, irritation to the eyes, skin and nose/throat, headache, dizziness, and drowsiness. Symptoms of chronic overdose include hypotension, cardiac arrhythmias, respiratory depression, and liver/kidney dysfunction.
• Affected Organisms: Humans and other mammals
• Biotransformation: 2.4% of the dose is slowly metabolized hepatically via oxidation and dehalogenation (primarily through the actions of cytochrome P450 2E1). Leads to low levels of serum fluoride (15 µmol/L).
• Absorption: Rapidly absorbed into the circulation via the lungs.
• Protein Binding: 97%
• References: [Link]
• External Links: Wikipedia

Apollo Scientific Ltd - PC2040

Useful solvent for dispersing fluorinated materials.Anaesthetic properties, Terrell et al., J. Med. Chem., 1971, 14, 517. *Not anaesthetic grade*

参考文献

• Link
• Useful solvent for dispersing fluorinated materials. (NOT anaesthetic grade).