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2,2,2-TrifluoroethyldifluoroMethyl Ether structure
2,2,2-TrifluoroethyldifluoroMethyl Ether structure

2,2,2-TrifluoroethyldifluoroMethyl Ether

Iupac Name:1,2-benzoxazol-3-ylmethanesulfonamide
CAS No.: 68291-97-4
Molecular Weight:212.22572
Modify Date.: 2022-03-28 09:59
1. Names and Identifiers
1.1 Name
2,2,2-TrifluoroethyldifluoroMethyl Ether
1.2 Synonyms

1,1,1,3,3-Pentafluo 1,1,1,3,3-Pentafluoro-3-(1,1,3,3,3-pentafluoro-propoxy)-propane Isoflurane Impurity 7 Propane, 1,1'-oxybi

1.3 CAS No.
68291-97-4
1.4 CID
5734
1.5 Molecular Formula
C15H20N4O3 (isomer)
1.6 Inchi
InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
1.7 InChkey
UBQNRHZMVUUOMG-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N
1.9 Isomers Smiles
C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N
2. Properties
3.1 Melting point
275°C dec.
3.1 Boiling point
453.4±45.0 °C at 760 mmHg (Predicted)
3.1 Refractive index
1.5690 (estimate)
3.1 Vapour pressure
3.3X10-6 mm Hg at 25 °C /Estimated/
3.1 Precise Quality
212.02600
3.1 PSA
94.57000
3.1 logP
2.39740
3. Safety and Handling
4.1 Symbol
GHS02, GHS06, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R22
4.1 Safety Statements
7-16-36/37-45
4.1 Hazard Declaration
H225-H301 + H311 + H331-H370
4.1 RIDADR
UN1230 - class 3 - PG 2 - Methanol, solution
4.1 Caution Statement
P210-P260-P280-P301 + P310-P311
4.1 WGK Germany
3
4.1 RTECS
DE4930000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Uses
2,2,2-Trifluoroethyldifluoromethyl Ether is a related compound to Isoflurane (I816800), a halogenated ether used for inhalational anesthesia. Recent studies suggest that there might be a relationship between administration of isoflurane and postoperative cognitive dysfunction (POCD).
6. Computational chemical data
  • Molecular Weight: 212.22572g/mol
  • Molecular Formula: C15H20N4O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.2
  • Exact Mass: 212.02556330
  • Monoisotopic Mass: 212.02556330
  • Complexity: 298
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 94.6
  • Heavy Atom Count: 14
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQUQAAADAyF3gCwhtAQAAKpA6RyQnDCAAAkIAAomCE2TNoIJrqAlZOAMYBmwBkIyceYyKCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
8. Realated Product Infomation