Crotyl chloride, predominantly trans - ≥95% , CAS No.4894-61-5

CAS: 4894-61-5 Cat. No.: C170568 Molecular Weight: 90.55 EC Number: 225-516-5

GRADE & PURITY ≥95%

Synonyms

.alpha.-Chloro-.beta.-butylene | (E)-1-chloranylbut-2-ene | TRANS-BUT-2-ENYL CHLORIDE | Krotylchlorid | DTXSID10884116 | MFCD00000987 | 2-BUTENE, 1-CHLORO-, TRANS- | UNII-XX3QN28JUX | Crotyl chloride,predominantly trans | Krotylchlorid [Czech] | UNII-G6Y5

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

.alpha.-Chloro-.beta.-butylene | (E)-1-chloranylbut-2-ene | TRANS-BUT-2-ENYL CHLORIDE | Krotylchlorid | DTXSID10884116 | MFCD00000987 | 2-BUTENE, 1-CHLORO-, TRANS- | UNII-XX3QN28JUX | Crotyl chloride, predominantly trans | Krotylchlorid [Czech] | UNII-G6Y5

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC=CCCl
• IUPAC Name: (E)-1-chlorobut-2-ene
• InChIKey: YTKRILODNOEEPX-NSCUHMNNSA-N
• INCHI: 1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2+
• Isomeric SMILES: C/C=C/CCl
• WGK Germany: 3
• Molecular Weight: 90.55
• Reaxy-Rn: 605304
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605304&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Organochlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Organochlorides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organochlorides
• Alternative Parents: Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Organochloride - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organochlorides. These are compounds containing a chemical bond between a carbon atom and a chlorine atom.
• 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

• Flash Point(°F): 23 °F
• Flash Point(°C): -5 °C
• Molecular Weight: 90.550 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 90.0236 Da
• Monoisotopic Mass: 90.0236 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 30.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Bo Feng, Yaxuan Jing, Xiaohui Liu, Yong Guo, Yanqin Wang.  (2023)  Waste PVC upcycling: Transferring unmanageable Cl species into value-added Cl-containing chemicals.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2023.122671]