Allyl 2,2,2-Trichloroacetimidate - ≥98%(GC) , CAS No.51479-73-3

CAS: 51479-73-3 Cat. No.: A151034 Molecular Weight: 202.46 Beilstein Registry Number: 1907080 EC Number: 626-479-1

GRADE & PURITY ≥98%(GC)

Synonyms

BCA47973 | SY052957 | NSC245512 | NSC-245512 | H11373 | FT-0756101 | allyltrichloroacetimidate | AKOS025295408 | MFCD00190710 | O-Allyl 2,2,2-trichloroacetimidate, 96% | 2,2,2-Trichloroacetimidoic acid, 2-propenyl ester | 2,2,2-Trichloroacetimidic acid al

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

BCA47973 | SY052957 | NSC245512 | NSC-245512 | H11373 | FT-0756101 | allyltrichloroacetimidate | AKOS025295408 | MFCD00190710 | O-Allyl 2, 2, 2-trichloroacetimidate, 96% | 2, 2, 2-Trichloroacetimidoic acid, 2-propenyl ester | 2, 2, 2-Trichloroacetimidic acid al

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488189468
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189468
• Canonical Smiles: C=CCOC(=N)C(Cl)(Cl)Cl
• IUPAC Name: prop-2-enyl 2,2,2-trichloroethanimidate
• InChIKey: UJYZRNWTLPBNOR-UHFFFAOYSA-N
• INCHI: 1S/C5H6Cl3NO/c1-2-3-10-4(9)5(6,7)8/h2,9H,1,3H2
• Isomeric SMILES: C=CCOC(=N)C(Cl)(Cl)Cl
• WGK Germany: 3
• Molecular Weight: 202.46
• Beilstein: 1907080
• Reaxy-Rn: 1907084
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907084&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboximidic acids and derivatives
      • Subclass Imidoesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboximidic acids and derivatives
• Subclass: Imidoesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidoesters
• Alternative Parents: Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Imido ester - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as imidoesters. These are organic ester derivatives of imidic acid. They have the general structure ROC(CR')=NR\", where R=organyl group, R'-R\"= H or organyl group.
• 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

• Sensitivity: Moisture Sensitive,Heat Sensitive
• Refractive Index: 1.49
• Flash Point(°F): 163.4 °F
• Flash Point(°C): 74°C(lit.)
• Boil Point(°C): 74°C/11mmHg(lit.)
• Molecular Weight: 202.460 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 200.951 Da
• Monoisotopic Mass: 200.951 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 140.000
• 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