3-Chloro-2-chloromethyl-1-propene - ≥97% , CAS No.1871-57-4

CAS: 1871-57-4 Cat. No.: C124660 Molecular Weight: 124.99 Beilstein Registry Number: 1560178 EC Number: 217-489-3

GRADE & PURITY ≥97%

Synonyms

1,1-BIS (CHLOROMETHYL)ETHYLENE | Methallyl dichloride | 3-chloro-2 chloromethyl-prop-1-ene | 3-Chloro-2-chloro methyl propylene | 3-chloro-2-chloromethyl propene | Propene, 3-chloro-2-(chloromethyl)- | 3-chloro-2-(chloromethyl)prop-1-ene | 2-Chloromethyl-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

3-Chloro-2-chloromethyl-1-propene can be used in the synthesis of 2,11-bis(methylidene)spermine, an inhibitor of spermine oxidase and branched side chains of conjugated polymers. It can also be used in the intermolecular [2+2] photocycloaddition during the total synthesis of (-)-grandisol.

Specifications

Synonyms

1, 1-BIS (CHLOROMETHYL)ETHYLENE | Methallyl dichloride | 3-chloro-2 chloromethyl-prop-1-ene | 3-Chloro-2-chloro methyl propylene | 3-chloro-2-chloromethyl propene | Propene, 3-chloro-2-(chloromethyl)- | 3-chloro-2-(chloromethyl)prop-1-ene | 2-Chloromethyl-

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504752715
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752715
• Canonical Smiles: C=C(CCl)CCl
• IUPAC Name: 3-chloro-2-(chloromethyl)prop-1-ene
• InChIKey: XJFZOSUFGSANIF-UHFFFAOYSA-N
• INCHI: 1S/C4H6Cl2/c1-4(2-5)3-6/h1-3H2
• Isomeric SMILES: C=C(CCl)CCl
• WGK Germany: 3
• RTECS: UC7400000
• Molecular Weight: 124.99
• Beilstein: 1560178
• Reaxy-Rn: 1560178
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1560178&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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Soluble in Ethanol,Methanol
• Sensitivity: Heat & Air sensitive
• Refractive Index: 1.4753
• Flash Point(°F): 96.8 °F
• Flash Point(°C): 36 °C
• Boil Point(°C): 138°C
• Melt Point(°C): -14°C
• Molecular Weight: 124.990 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 123.985 Da
• Monoisotopic Mass: 123.985 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 43.500
• 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

References

1. Zhongying Wu, Pin Cheng, Weiguang Zhao, Jianglin Fang, Tianchi Xu, Dongzhong Chen.  (2020)  Allyl sulfide-based visible light-induced dynamically reshaped liquid crystalline elastomer/SWCNT nanocomposites capable of multimode NIR photomechanical actuations.  NEW JOURNAL OF CHEMISTRY,  44  (26): (10902-10910).  [PMID:] [10.1039/D0NJ01314E]