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2-Chloro-1,1,1-trimethoxyethane - 98%, high purity , CAS No.74974-54-2
Basic Description
Synonyms
AMY12545 | Ethane, 2-chloro-1,1,1-trimethoxy- | NPEIUNVTLXEOLT-UHFFFAOYSA-N | 2-Chloro-1,1,1-trimethoxyethane | 2-chloro-1,1,1-trimethoxy-ethane | EN300-67510 | FT-0611673 | 1,1,1-Trimethoxy-2-chloroethane | BBL103937 | BCP11323 | 2-chloro-1,1,1-trimethox
Specifications & Purity
≥98%
Product Description
Description
2-Chloro-1,1,1-trimethoxyethane is a chloromethyl heterocyclic compound. It participates in the synthesis of 2-phenyl-1,3,4-oxadiazole derivatives.2-Chloro-1,1,1-trimethoxyethane may be used for the synthesis of chlorotriazolinone, an NK1antagonist and 2-chloromethyl-7-[3-(trifluoromethyl)pyridin-2-yl]-3H-quinazolin-4-one.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Ortho esters
Intermediate Tree Nodes
Not available
Direct Parent
Ortho esters
Alternative Parents
Carboxylic acid orthoesters Organochlorides Hydrocarbon derivatives Alkyl chlorides
Molecular Framework
Aliphatic acyclic compounds
Substituents
Ortho ester - Carboxylic acid orthoester - Orthocarboxylic acid derivative - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as ortho esters. These are compounds having the general structure RC(OR')3 ( R' not H), or the structure C(OR')4 ( R' not H).
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.
Names and Identifiers
Pubchem Sid
504757279
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504757279
IUPAC Name
2-chloro-1,1,1-trimethoxyethane
INCHI
InChI=1S/C5H11ClO3/c1-7-5(4-6,8-2)9-3/h4H2,1-3H3
InChIKey
NPEIUNVTLXEOLT-UHFFFAOYSA-N
Smiles
COC(CCl)(OC)OC
Isomeric SMILES
COC(CCl)(OC)OC
Molecular Weight
154.59
Reaxy-Rn
5490395
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5490395&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.425
Flash Point(°C)
43°C(109°F)(lit
Boil Point(°C)
138 °C(lit.)
Molecular Weight
154.590 g/mol
XLogP3
0.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
154.04 Da
Monoisotopic Mass
154.04 Da
Topological Polar Surface Area
27.700 Ų
Heavy Atom Count
9
Formal Charge
0
Complexity
64.300
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
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D2318510