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

CAS: 4894-61-5 Cat. No.: C170568 Peso molecular: 90.55 Número EC: 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

Sinónimos

.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

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: 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+
• Isómeros SMILES: C/C=C/CCl
• WGK Alemania: 3
• Peso molecular: 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
    • Clase Organochlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Punto de inflamación (°F): 23 °F
• Punto de inflamación (°C): -5 °C
• Peso molecular: 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

Referencias

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]