Benzyl 2,2,2-Trichloroacetimidate - ≥97%(GC) , CAS No.81927-55-1

CAS: 81927-55-1 Cat. No.: B140280 Molecular Weight: 252.52 Beilstein Registry Number: 2525375 EC Number: 617-271-1

GRADE & PURITY ≥97%(GC)

Synonyms

MFCD00000805 | Benzyl trichloroacetimidate | AC2219 | benzyl 2,2,2-trichloroacetoimidate | SCHEMBL52407 | SY013977 | HMS1571G16 | J-800239 | J-640240 | A840218 | EN300-6496297 | o-Benzylchlorophenol | benzyl trichloracetimidate | benzyl-2,2,2-trichloroace

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Benzyl 2,2,2-trichloroacetimidate was used as reagent during the synthesis of funiculosin dimethyl ether1 and (S)-3-(benzyloxy)-2-methylpropanal2. It was used in the acid-catalyzed benzylation of hydroxy groups3.

Specifications

Synonyms

MFCD00000805 | Benzyl trichloroacetimidate | AC2219 | benzyl 2, 2, 2-trichloroacetoimidate | SCHEMBL52407 | SY013977 | HMS1571G16 | J-800239 | J-640240 | A840218 | EN300-6496297 | o-Benzylchlorophenol | benzyl trichloracetimidate | benzyl-2, 2, 2-trichloroace

Specifications & Purity

≥97%(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

≥97%(GC)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC(=N)C(Cl)(Cl)Cl
• IUPAC Name: benzyl 2,2,2-trichloroethanimidate
• InChIKey: HUZCTWYDQIQZPM-UHFFFAOYSA-N
• INCHI: 1S/C9H8Cl3NO/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5,13H,6H2
• Isomeric SMILES: C1=CC=C(C=C1)COC(=N)C(Cl)(Cl)Cl
• WGK Germany: 3
• Molecular Weight: 252.52
• Beilstein: 2525375
• Reaxy-Rn: 2525375
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2525375&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Imidoesters Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Imido ester - Carboximidic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Solubility: Miscible with cyclohexane/dichloromethane.
• Sensitivity: Heat & Moisture &light sensitive
• Refractive Index: 1.5430-1.5470
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 150°C/1mmHg
• Molecular Weight: 252.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 250.967 Da
• Monoisotopic Mass: 250.967 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 197.000
• 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