3-[4-(trifluoromethyl)phenoxy]azetidine - ≥97% , CAS No.76263-21-3

CAS: 76263-21-3 Cat. No.: A634505 Molecular Weight: 217.19

GRADE & PURITY ≥97%

Synonyms

DTXSID20510494 | 3-(4-Trifluoromethylphenoxy)azetidine | 3-(4-TRIFLUOROMETHYL-PHENOXY)-AZETIDINE | 3-(4-(trifluoromethyl)phenoxy)azetidine | BB 0261636 | BS-42897 | AKOS012078365 | EN300-1931698 | 3-[4-(TRIFLUOROMETHYL)PHENOXY]AZETIDINE | A9664 | MFCD0926

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID20510494 | 3-(4-Trifluoromethylphenoxy)azetidine | 3-(4-TRIFLUOROMETHYL-PHENOXY)-AZETIDINE | 3-(4-(trifluoromethyl)phenoxy)azetidine | BB 0261636 | BS-42897 | AKOS012078365 | EN300-1931698 | 3-[4-(TRIFLUOROMETHYL)PHENOXY]AZETIDINE | A9664 | MFCD0926

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 528758322
• Canonical Smiles: C1C(CN1)OC2=CC=C(C=C2)C(F)(F)F
• IUPAC Name: 3-[4-(trifluoromethyl)phenoxy]azetidine
• InChIKey: RKANEZKQFZAZHZ-UHFFFAOYSA-N
• INCHI: 1S/C10H10F3NO/c11-10(12,13)7-1-3-8(4-2-7)15-9-5-14-6-9/h1-4,9,14H,5-6H2
• Isomeric SMILES: C1C(CN1)OC2=CC=C(C=C2)C(F)(F)F
• Alternate CAS: 76263-21-3
• Molecular Weight: 217.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Azetidines Dialkylamines Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Azetidine - Secondary aliphatic amine - Ether - Secondary amine - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Alkyl halide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 217.190 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 217.071 Da
• Monoisotopic Mass: 217.071 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 207.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1