(±)-Epichlorohydrin - analytical standard , CAS No.106-89-8

CAS: 106-89-8 Cat. No.: E108185 Formula: C₃H₅ClO Molecular Weight: 92.52 Beilstein Registry Number: 79785 EC Number: 203-439-8

GRADE & PURITY Analytical standard

Synonyms

EPICHLOROHYDRIN|2-(Chloromethyl)oxirane|106-89-8|Epichlorhydrin|1-Chloro-2,3-epoxypropane|Oxirane, (chloromethyl)-|Epichlorhydrine|Glycidyl chloride|Chloromethyloxirane|1,2-Epoxy-3-chloropropane|2,3-Epoxypropyl chloride|Chloropropylene oxide|Epichloorhydr

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

EPICHLOROHYDRIN | 2-(Chloromethyl)oxirane | 106-89-8 | Epichlorhydrin | 1-Chloro-2,3-epoxypropane | Oxirane, (chloromethyl)- | Epichlorhydrine | Glycidyl chloride | Chloromethyloxirane | 1,2-Epoxy-3-chloropropane | 2,3-Epoxypropyl chloride | Chloropropylene oxide | Epichloorhydr

Specifications & Purity

analytical standard

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Grade

Analytical standard

Names and Identifiers

Pubchem Sid

528773281

Canonical Smiles

C1C(O1)CCl

IUPAC Name

2-(chloromethyl)oxirane

InChIKey

BRLQWZUYTZBJKN-UHFFFAOYSA-N

INCHI

1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2

Isomeric SMILES

C1C(O1)CCl

UN Number

2023

Packing Group

II

Molecular Weight

92.52

Beilstein

79785

Reaxy-Rn

79785

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=79785&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Epoxides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Epoxides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Epoxides
• Alternative Parents: Oxacyclic compounds Dialkyl ethers Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxacycle - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as epoxides. These are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
• External Descriptors: organochlorine compound - epoxide

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

Associated Targets(Human)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lymphoblastoid cell (5959 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water, miscible with alcohols, ethers, carbon tetrachloride, and benzene.
• Refractive Index: 1.4382
• Flash Point(°C): 32℃
• Boil Point(°C): 116.11°C
• Melt Point(°C): -25.6°C
• Molecular Weight: 92.520 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 92.0029 Da
• Monoisotopic Mass: 92.0029 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 37.900
• 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