(±)-3-Chloro-1,2-propane-1,1,2,3,3-d5-diol (3-MCPD-d5) - ≥98 atom% D5,≥95% , CAS No.342611-01-2

CAS: 342611-01-2 Cat. No.: C356973 Molecular Weight: 115.57 EC Number: 663-273-0

GRADE & PURITY ≥98 atom% D5,≥95%

Synonyms

SCHEMBL12273350 | A875047 | D98254 | DTXSID50745792 | (+/-)-3-Chloro-1,2-propane-1,1,2,3,3-d5-diol | 3-Chloro-1,2-propylene Glycol-d5 | 3-Chloro-1,2-propanediol D5 100 microg/mL in Acetonitrile | 3-monochloropropane-1,2-diol-d5 | 3-Chloro(~2~H_5_)propane-

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Product Describtion:

3-MCPD-d5 is the deuterated form of 3-MCDP.

Product Application：

3-MCPD-d5 may have been used as an internal standard in GC-MS method for the determination of total 3-MCPD concentration from edible fats and oils. Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.

Specifications

Synonyms

SCHEMBL12273350 | A875047 | D98254 | DTXSID50745792 | (+/-)-3-Chloro-1, 2-propane-1, 1, 2, 3, 3-d5-diol | 3-Chloro-1, 2-propylene Glycol-d5 | 3-Chloro-1, 2-propanediol D5 100 microg/mL in Acetonitrile | 3-monochloropropane-1, 2-diol-d5 | 3-Chloro(~2~H_5_)propane-

Specifications & Purity

≥98 atom% D5, ≥95%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥98 atom% D5, ≥95%

Names and Identifiers

• Canonical Smiles: C(C(CCl)O)O
• IUPAC Name: 3-chloro-1,1,2,3,3-pentadeuteriopropane-1,2-diol
• InChIKey: SSZWWUDQMAHNAQ-UXXIZXEISA-N
• INCHI: 1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/i1D2,2D2,3D
• Isomeric SMILES: [2H]C([2H])(C([2H])(C([2H])([2H])Cl)O)O
• UN Number: 2689
• Packing Group: III
• Molecular Weight: 115.57
• Reaxy-Rn: 635684
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635684&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Halohydrins
      • Subclass Chlorohydrins

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Halohydrins
• Subclass: Chlorohydrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorohydrins
• Alternative Parents: Secondary alcohols 1,2-diols Primary alcohols Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Chlorohydrin - 1,2-diol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organochloride - Alkyl halide - Alkyl chloride - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
• 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

• Sensitivity: Light sensitive，Moisture sensitive.
• Flash Point(°F): 235 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 216-219° C
• Molecular Weight: 115.570 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 115.045 Da
• Monoisotopic Mass: 115.045 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 32.000
• Isotope Atom Count: 5
• 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