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

CAS: 81927-55-1 Cat. No.: B140280 Summenformel: C₉H₈Cl₃NO Molekulargewicht: 252.52 Beilstein Registry Number: 2525375 EG-Nummer: 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

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

≥97%(GC)

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%(GC)

Namen und Kennungen

Pubchem Sid

508807553

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508807553

Kanonisches Lächeln

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

Isomere SMILES

C1=CC=C(C=C1)COC(=N)C(Cl)(Cl)Cl

WGK Deutschland

3

Molekulargewicht

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
    • Klasse Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Miscible with cyclohexane/dichloromethane.
• Empfindlichkeit: Heat & Moisture &light sensitive
• Brechungsindex: 1.5430-1.5470
• Flammpunkt (°F): 235.4 °F
• Flammpunkt (°C): 113 °C
• Siedepunkt (°C): 150°C/1mmHg
• Molekulargewicht: 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