Epichlorohydrin-2-d - ≥97 atom% D,≥99%, contains hydroquinone as stabilizer , CAS No.70735-27-2

CAS: 70735-27-2 Cat. No.: E464226 Formula: C₃H₅ClO Molecular Weight: 93.53 EC Number: 685-804-5

GRADE & PURITY contains hydroquinone as stabilizer

Synonyms

Epichlorohydrin-2-d, >=97 atom % D, >=99% (CP), contains hydroquinone as stabilizer | Epichlorohydrin-2-d | D99350 | DTXSID10514729 | 2-(Chloromethyl)(2-~2~H)oxirane | Epichlorohydrin-2-d1 | 2-(chloromethyl)-2-deuteriooxirane

Storage

Room temperature

Specifications

Synonyms

Epichlorohydrin-2-d, >=97 atom % D, >=99% (CP), contains hydroquinone as stabilizer | Epichlorohydrin-2-d | D99350 | DTXSID10514729 | 2-(Chloromethyl)(2-~2~H)oxirane | Epichlorohydrin-2-d1 | 2-(chloromethyl)-2-deuteriooxirane

Specifications & Purity

≥97 atom% D,≥99%, contains hydroquinone as stabilizer

Storage

Room temperature

Names and Identifiers

Canonical Smiles

C1C(O1)CCl

IUPAC Name

2-(chloromethyl)-2-deuteriooxirane

InChIKey

BRLQWZUYTZBJKN-WFVSFCRTSA-N

INCHI

1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/i3D

Isomeric SMILES

[2H]C1(CO1)CCl

UN Number

2023

Molecular Weight

93.53

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: 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: n20/D 1.438 (lit.)
• Flash Point(°F): 91.4 °F - closed cup
• Flash Point(°C): 33 °C - closed cup
• Boil Point(°C): 115-117℃ (lit.)
• Melt Point(°C): −57℃ (lit.)
• Molecular Weight: 93.530 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 93.0092 Da
• Monoisotopic Mass: 93.0092 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 37.900
• Isotope Atom Count: 1
• 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