4-Methoxybenzyl 2,2,2-Trichloroacetimidate - ≥96%(GC) , CAS No.89238-99-3

CAS: 89238-99-3 Cat. No.: M157840 Molecular Weight: 282.55 EC Number: 677-564-5

GRADE & PURITY ≥96%(GC)

Synonyms

(4-Methoxyphenyl)methyl 2,2,2-trichloroethanimidate | 2,2,2-trichloro-acetimidic acid 4-methoxybenzyl ester | 2,2,2-Trichloro-acetimidic acid 4-methoxy-benzyl ester | 2,2,2-Trichloroacetimidic Acid 4-Methoxybenzyl Ester | 4-Methoxybenzyl 2,2,2-Trichloroac

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(4-Methoxyphenyl)methyl 2, 2, 2-trichloroethanimidate | 2, 2, 2-trichloro-acetimidic acid 4-methoxybenzyl ester | 2, 2, 2-Trichloro-acetimidic acid 4-methoxy-benzyl ester | 2, 2, 2-Trichloroacetimidic Acid 4-Methoxybenzyl Ester | 4-Methoxybenzyl 2, 2, 2-Trichloroac

Specifications & Purity

≥96%(GC)

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥96%(GC)

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)COC(=N)C(Cl)(Cl)Cl
• IUPAC Name: (4-methoxyphenyl)methyl 2,2,2-trichloroethanimidate
• InChIKey: TYHGKLBJBHACOI-UHFFFAOYSA-N
• INCHI: 1S/C10H10Cl3NO2/c1-15-8-4-2-7(3-5-8)6-16-9(14)10(11,12)13/h2-5,14H,6H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)COC(=N)C(Cl)(Cl)Cl
• Molecular Weight: 282.55
• Reaxy-Rn: 4187249
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4187249&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Imidoesters Organonitrogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Imido ester - Carboximidic acid derivative - Ether - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 1.55
• Boil Point(°C): 137 °C/0.7 mmHg
• Molecular Weight: 282.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 280.978 Da
• Monoisotopic Mass: 280.978 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 235.000
• 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