2,2,2-Trichloro-1,1-dimethylethyl chloroformate - ≥98% , CAS No.66270-36-8

CAS: 66270-36-8 Cat. No.: T304315 Molecular Weight: 239.91 EC Number: 266-293-4 PubChem CID: 5106606

GRADE & PURITY ≥98%

Synonyms

GMELMFSDPDSXOZ-UHFFFAOYSA-N | TCBoc-chloride | D93168 | MFCD00000801 | beta,beta,beta-Trichloro-tert-butoxycarbonyl chloride | SCHEMBL56282 | A-Trichloro-tert-butoxycarbonyl chloride | 2,2,2-TRICHLORO-1,1-DIMETHYLETHYL CARBONOCHLORIDATE | 1,1,1-trichloro-

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

The solvolysis rate constants of 2,2,2-trichloro-1,1-dimethylethyl chloroformate in binary and pure solvents was studied

Specifications

Synonyms

GMELMFSDPDSXOZ-UHFFFAOYSA-N | TCBoc-chloride | D93168 | MFCD00000801 | beta, beta, beta-Trichloro-tert-butoxycarbonyl chloride | SCHEMBL56282 | A-Trichloro-tert-butoxycarbonyl chloride | 2, 2, 2-TRICHLORO-1, 1-DIMETHYLETHYL CARBONOCHLORIDATE | 1, 1, 1-trichloro-

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C(Cl)(Cl)Cl)OC(=O)Cl
• IUPAC Name: (1,1,1-trichloro-2-methylpropan-2-yl) carbonochloridate
• InChIKey: GMELMFSDPDSXOZ-UHFFFAOYSA-N
• INCHI: 1S/C5H6Cl4O2/c1-4(2,5(7,8)9)11-3(6)10/h1-2H3
• Isomeric SMILES: CC(C)(C(Cl)(Cl)Cl)OC(=O)Cl
• WGK Germany: 3
• PubChem CID: 5106606
• Molecular Weight: 239.91

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic carbonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic carbonic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic carbonic acids and derivatives
• Alternative Parents: Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbonic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic carbonic acids and derivatives. These are compounds comprising the organic carbonic acid 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

• Solubility: ethanol: soluble 10%, clear, colorless
• Sensitivity: Moisture sensitive
• Boil Point(°C): 83-84℃14\xa0mm Hg(lit.)
• Melt Point(°C): 28-30℃(lit.)
• Molecular Weight: 239.900 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 239.909 Da
• Monoisotopic Mass: 237.912 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 160.000
• 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