1-Chloroethyl Isopropyl Carbonate - ≥98%(GC) , CAS No.98298-66-9

CAS: 98298-66-9 Cat. No.: C153281 Molecular Weight: 166.6 EC Number: 619-334-9

GRADE & PURITY ≥98%(GC)

Synonyms

1-Chloroethyl Isopropyl Carbonate | 1-chloroethyl methylethoxyformate | a-Chloroethyl isopropyl carbonate | Carbonic acid, 1-chloroethyl 1-methylethyl ester | DTXSID60472769 | SCHEMBL1164602 | Carbonic Acid 1-Chloroethyl Isopropyl Ester | A858558 | 1-Chlo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Chloroethyl Isopropyl Carbonate | 1-chloroethyl methylethoxyformate | a-Chloroethyl isopropyl carbonate | Carbonic acid, 1-chloroethyl 1-methylethyl ester | DTXSID60472769 | SCHEMBL1164602 | Carbonic Acid 1-Chloroethyl Isopropyl Ester | A858558 | 1-Chlo

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504766735
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766735
• Canonical Smiles: CC(C)OC(=O)OC(C)Cl
• IUPAC Name: 1-chloroethyl propan-2-yl carbonate
• InChIKey: XPTPAIJDVFQPJT-UHFFFAOYSA-N
• INCHI: 1S/C6H11ClO3/c1-4(2)9-6(8)10-5(3)7/h4-5H,1-3H3
• Isomeric SMILES: CC(C)OC(=O)OC(C)Cl
• Molecular Weight: 166.6
• Reaxy-Rn: 3931933
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3931933&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic carbonic acids and derivatives
      • Subclass Carbonic acid diesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic carbonic acids and derivatives
• Subclass: Carbonic acid diesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbonic acid diesters
• Alternative Parents: Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbonic acid diester - 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 carbonic acid diesters. These are compounds comprising the carbonic acid diester functional group.
• 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

• Refractive Index: 1.41
• Flash Point(°C): 55 °C
• Boil Point(°C): 70°C/15mmHg
• Molecular Weight: 166.600 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 166.04 Da
• Monoisotopic Mass: 166.04 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 114.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1