Chloroform-d - ≥99.8 atom% D, contains 1 % (v/v) TMS , CAS No.865-49-6

CAS: 865-49-6 Cat. No.: C109593 Summenformel: CDCl₃ Molekulargewicht: 120.38 Beilstein Registry Number: 1697633 EG-Nummer: 212-742-4

GRADE & PURITY ≥99.8 atom% D, contains 1 % (v/v) TMS

Synonyms

deuteriotrichloromethane | CDCl3 | deuteriochloroform | Chloroform-D | Trichloromethane-d | (2H)Chloroform | Deuterochloroform | trichloro(deuterio)methane|deuterated chloroform | trichloro-Methaned

Storage

Protected from light,Room temperature,Argon charged,Desiccated

Shipped In

Normal

Übersicht

Chloroform-d (Deuterochloroform, CDCl3) is a deuterated derivative of chloroform. It contains 1%(v/v) TMS (Tetramethylsilane, added as a stabilizer). Quantitative infrared spectral investigations of carbon-deuterium stretching bands of chloroform-d in various organic solvents have been reported. Raman difference spectroscopic studies of mixtures of chloroform-d and liquid chloroform have been conducted to evaluate frequency shifts in the in the ν1 and ν2 bands of CHCl3 and CDCl3.
Application：

Chloroform-d has been used as the deuterated solvent for the NMR spectral studies of the corresponding chiral derivatives of β-aminopropanoic acid containing the α-phenylethyl group, which serve as useful starting materials for the asymmetric synthesis of β-amino acids.

Specifications

Synonyme

deuteriotrichloromethane | CDCl3 | deuteriochloroform | Chloroform-D | Trichloromethane-d | (2H)Chloroform | Deuterochloroform | trichloro(deuterio)methane | deuterated chloroform | trichloro-Methaned

Spezifikationen & Reinheit

≥99.8 atom% D, contains 1 % (v/v) TMS

Storage

Protected from light,Room temperature,Argon charged,Desiccated

Verschickt in

Normal

Reinheit

≥99.8 atom% D

Namen und Kennungen

Pubchem Sid

508813880

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508813880

Kanonisches Lächeln

C(Cl)(Cl)Cl

IUPAC Name

trichloro(deuterio)methane

InChIKey

HEDRZPFGACZZDS-MICDWDOJSA-N

INCHI

1S/CHCl3/c2-1(3)4/h1H/i1D

Isomere SMILES

[2H]C(Cl)(Cl)Cl

WGK Deutschland

3

Alternative CAS-Nummer

67-66-3（unlabelled）

UN-Nummer

1888

Verpackungsgruppe

III

Molekulargewicht

120.38

Beilstein

1697633

Reaxy-Rn

1731042

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1731042&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Klasse Alkyl halides
      • Subclass Halomethanes

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Klasse: Alkyl halides
• Subclass: Halomethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trihalomethanes
• Alternative Parents: Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Trihalomethane - Hydrocarbon derivative - Organochloride - Alkyl chloride - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as trihalomethanes. These are organic compounds in which exactly three of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.
• External Descriptors: one-carbon compound - deuterated compound - chloromethanes

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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Light,Air and Moisture sensitive
• Brechungsindex: 1.444
• Siedepunkt (°C): 60.8°C
• Schmelzpunkt (°C): -64°C
• Molekulargewicht: 120.380 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 118.921 Da
• Monoisotopic Mass: 118.921 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 4
• Formal Charge: 0
• Complexity: 8.000
• Isotope Atom Count: 1
• 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