2,2-dichloro-1,1-difluoro-1-methoxyethane

• ChemBase ID: 900
• Molecular Formular: C3H4Cl2F2O
• Molecular Mass: 164.9660664
• Monoisotopic Mass: 163.96072655
• SMILES: ClC(Cl)C(F)(F)OC
• Canonical SMILES: COC(C(Cl)Cl)(F)F
• InChI: InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3
• InChIKey: RFKMCNOHBTXSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-1,1-difluoro-1-methoxyethane
• IUPAC Traditional name: methoxyflurane
• Brand Name: Analgizer; Anecotan; Ingalan; Inhalan; Methofane; Methoxane; Metofane; Penthrane; Pentran; Pentrane
• Synonyms: Methoxyflurane; 2,2-Dichloro-1,1-difluoro-1-methoxyethane; 2,2-Dichloro-1,1-difluoroethyl methyl ether 96%; (2,2-Dichloro-1,1-difluoroethyl) methyl ether; Methoxyfluranum [INN-Latin]; Methoxyfluran; Methoxyfluorane; Methoxyfluoran; Methoxifluranum; Methoxiflurane; Methoflurane; Metossiflurano [Dcit]; Metoxiflurano [INN-Spanish]; MOF; Metoxfluran; Metoxifluran; Methoxyflurane; 2,2-dichloro-1,1-difluoroethyl methyl ether; 2,2-Dichloro-1,1-difluoroethyl methyl ether; 2,2-二氯-1,1-二氟乙基 甲基 醚

Database IDs

• CAS Number: 76-38-0
• EC Number: 200-956-0
• MDL Number: MFCD00040144
• Beilstein Number: 1737766
• Merck Index: 145994
• PubChem SID: 46508879; 160964363
• PubChem CID: 4116
• ATC CODE: N02BG09
• CHEMBL: 1341
• Chemspider ID: 3973
• DrugBank ID: DB01028
• KEGG ID: D00544
• Unique Ingredient Identifier: 30905R8O7B
• Wikipedia Title: Methoxyflurane

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3058782
• LogD (pH = 7.4): 2.3058782
• Log P: 2.3058782
• Molar Refractivity: 27.975 cm^3
• Polarizability: 10.684055 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.01
• LOG S: -1.41
• Solubility (Water): 6.46e+00 g/l

PROPERTIES

Physical Property

• Solubility: 2.83E+004 mg/L
• Melting Point: -35°C; -36°C
• Boiling Point: 103-104.5°C; 105°C
• Flash Point: 37°C; 37°C(98°F)
• Density: 1.426; 1.4262; 1.440
• Refractive Index: 1.386; 1.3861
• Hydrophobicity(logP): 1.8

Safety Information

• Storage Warning: Flammable/Mutagenic/Harmful; IRRITANT
• RTECS: KN7820000
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3271
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36-68
• Safety Statements: 23-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Hazard statements: H226-H341-H319
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Pharmacology Properties

• Admin Routes: Inhalation
• Metabolism: 70%
• Legal Status: S4 (Australia)
• Pregnancy Category: C (Australia); C (US)

Product Information

• Purity: 97%; 98%

DETAILS

DrugBank - DB01028

• Drug Groups: approved
• Description: An inhalation anesthetic. Currently, methoxyflurane is rarely used for surgical, obstetric, or dental anesthesia. If so employed, it should be administered with nitrous oxide to achieve a relatively light level of anesthesia, and a neuromuscular blocking agent given concurrently to obtain the desired degree of muscular relaxation. (From AMA Drug Evaluations Annual, 1994, p180)
• Indication: For use in the induction and maintenance of general anesthesia
• Pharmacology: Methoxyflurane 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: LD₅₀=3600 mg/kg (Orally in rats). Symptoms of overexposure include eye irritation, CNS depression, analgesia, anesthesia, seizures, respiratory depression, and liver and kidney damage.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic.
• External Links: Wikipedia