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

• ChemBase编号: 633
• 分子式: C3H2ClF5O
• 平均质量: 184.492396
• 单一同位素质量: 183.97143346
• SMILES: ClC(OC(F)F)C(F)(F)F
• Canonical SMILES: FC(OC(C(F)(F)F)Cl)F
• InChI: InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H
• InChIKey: PIWKPBJCKXDKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane
• IUPAC传统名: isoflurane
• 商标名: Aerrane; Ethane; Forane; Forene; Isoflurane [Usan:Ban:Inn:Jan]; Isofluranum [INN-Latin]
• 别名: 1-氯-2,2,2-三氟乙基 二氟甲基醚; Isoflurane; 1-Chloro-2,2,2-trifluoroethyl difluoromethyl ether; 1-Chloro-2,2,2-trifluoroethyl difluoromethyl ether; 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane; Isoflurane; 1-Chloro-2,2,2-trifluoroethyl difluoromethyl ether 99%

登记号

• CAS号: 26675-46-7
• EC号: 247-897-7
• MDL号: MFCD00066609
• Beilstein号: 1852087
• 默克索引号: 145175
• PubChem SID: 46505880; 160964096
• PubChem CID: 3763

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.835938
• LogD (pH = 7.4): 2.835938
• Log P: 2.835938
• 摩尔折射率: 23.039 cm^3
• 极化性: 8.948327 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: 2.3
• LOG S: -1.72
• 溶解度: 3.56e+00 g/l

分子性质

理化性质

• 溶解度: Insoluble
• 沸点: 48-49°C; 49°C
• 密度: 1.45; 1.450; 1.496
• 折射率: <1.3; 1.300; 1.3002
• 疏水性(logP): 2.1; 2.999

安全信息

• 保存注意事项: Flammable/Toxic
• RTECS编号: KN6799000
• 危险公开号: 67
• 安全公开号: 23
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H336
• GHS警示性声明: P261-P304+P340-P312-P405-P403+P233-P501A

产品相关信息

• 纯度: 95%; 97%

详细说明

DrugBank - DB00753

• Drug Groups: approved
• Description: A stable, non-explosive inhalation anesthetic, relatively free from significant side effects. [PubChem]
• Indication: For induction and maintenance of general anesthesia.
• Pharmacology: Isoflurane is a general inhalation anesthetic used for induction and maintenance of general anesthesia. 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: LC50=15300 ppm/3 hrs (inhalation by rat)
• Affected Organisms: Humans and other mammals
• Biotransformation: Minimal
• External Links: Wikipedia; RxList

Apollo Scientific Ltd - PC2045

Useful solvent for dispersing fluorinated materials.Pharmacology, Byles et al., Can. Anaesth. Soc. J., 1971, 35, 8-53. *Not anaesthetic grade*