(R)-(-)-2-(Trifluoromethyl)pyrrolidine - ≥95% , CAS No.119618-29-0

CAS: 119618-29-0 Cat. No.: I166355 Molecular Weight: 139.12 EC Number: 623-951-9

GRADE & PURITY ≥95%

Synonyms

AB12036 | SB15991 | A801963 | DL-2-Trifluoromethylpyrrolidine | Pyrrolidine,2-(trifluoromethyl)- | SCHEMBL232815 | J-506678 | 2-trifluoromethylpyrrolidine | 2-trifluoromethyl-pyrrolidine | 2-(Trifluoromethyl)pyrrolidine, 97% | PYRROLIDINE, 2-(TRIFLUOROMET

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AB12036 | SB15991 | A801963 | DL-2-Trifluoromethylpyrrolidine | Pyrrolidine, 2-(trifluoromethyl)- | SCHEMBL232815 | J-506678 | 2-trifluoromethylpyrrolidine | 2-trifluoromethyl-pyrrolidine | 2-(Trifluoromethyl)pyrrolidine, 97% | PYRROLIDINE, 2-(TRIFLUOROMET

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(NC1)C(F)(F)F
• IUPAC Name: 2-(trifluoromethyl)pyrrolidine
• InChIKey: VINAMCOZNJHNIH-UHFFFAOYSA-N
• INCHI: 1S/C5H8F3N/c6-5(7,8)4-2-1-3-9-4/h4,9H,1-3H2
• Isomeric SMILES: C1CC(NC1)C(F)(F)F
• WGK Germany: 3
• Molecular Weight: 139.12
• Reaxy-Rn: 6052199
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6052199&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidines
• Alternative Parents: Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidines. These are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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

• Flash Point(°F): 82.4 °F
• Flash Point(°C): 28 °C
• Boil Point(°C): 110-111℃
• Melt Point(°C): 29-33 °C
• Molecular Weight: 139.120 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 139.061 Da
• Monoisotopic Mass: 139.061 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 98.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1