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

• ChemBase ID: 633
• Molecular Formular: C3H2ClF5O
• Molecular Mass: 184.492396
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane
• IUPAC Traditional name: isoflurane
• Brand Name: Aerrane; Ethane; Forane; Forene; Isoflurane [Usan:Ban:Inn:Jan]; Isofluranum [INN-Latin]
• Synonyms: 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%; 1-氯-2,2,2-三氟乙基 二氟甲基醚

Database IDs

• CAS Number: 26675-46-7
• EC Number: 247-897-7
• MDL Number: MFCD00066609
• Beilstein Number: 1852087
• Merck Index: 145175
• PubChem SID: 46505880; 160964096
• PubChem CID: 3763

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.835938
• LogD (pH = 7.4): 2.835938
• Log P: 2.835938
• Molar Refractivity: 23.039 cm^3
• Polarizability: 8.948327 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.3
• LOG S: -1.72
• Solubility (Water): 3.56e+00 g/l

PROPERTIES

Physical Property

• Solubility: Insoluble
• Boiling Point: 48-49°C; 49°C
• Density: 1.45; 1.450; 1.496
• Refractive Index: <1.3; 1.300; 1.3002
• Hydrophobicity(logP): 2.1; 2.999

Safety Information

• Storage Warning: Flammable/Toxic
• RTECS: KN6799000
• Risk Statements: 67
• Safety Statements: 23
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H336
• GHS Precautionary statements: P261-P304+P340-P312-P405-P403+P233-P501A

Product Information

• Purity: 95%; 97%

DETAILS

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*