151823

Chloroform-d

99.8 atom % D

• Synonym(s): Deuterochloroform
• Linear Formula: CDCl₃
• CAS Number: 865-49-6
• Molecular Weight: 120.38
• UNSPSC Code: 12142201
• NACRES: NA.21
• PubChem Substance ID: 24849167
• EC Number: 212-742-4
• Beilstein/REAXYS Number: 1697633
• MDL number: MFCD00000827
• Isotopic purity: 99.8 atom % D
• Assay: ≥99% (CP)
• Mass shift: M+1
• Form: liquid

Properties

• isotopic purity: 99.8 atom % D
• Quality Segment: 200
• assay: ≥99% (CP)
• form: liquid
• technique(s): NMR: suitable
• refractive index: n20/D 1.444 (lit.)
• bp: 60.9 °C (lit.)
• mp: −64 °C (lit.)
• density: 1.500 g/mL at 25 °C (lit.)
• mass shift: M+1
• SMILES string: [2H]C(Cl)(Cl)Cl
• InChI: 1S/CHCl3/c2-1(3)4/h1H/i1D
• InChI key: HEDRZPFGACZZDS-MICDWDOJSA-N

Description

General description

Chloroform-d (Deuterochloroform, CDCl₃), deuterated chloroform, is a standard purity solvent for NMR (Nuclear Magnetic Resonance) analyses. It is widely employed in high resolution NMR studies due to its high chemical and isotopic purity. Quantitaive 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 ν₁ and ν₂ bands of CHCl₃ and CDCl₃.

Application

Chloroform-d has been employed as solvent in a ¹H NMR (Proton Nuclear Magnetic Resonance) spectroscopic study.[1] It has been employed as solvent during the ³¹PNMR (Phosphorus-31 nuclear magnetic resonance) spectral investigation of triphenyl phosphate and tris(2-chloroethyl) phosphate. It has also been used as the deuterated solvent in the ¹H NMR spectral studies of 2-(4-bromobenzyl)-3-hydroxypropanoic acid and 3-hydroxy-2-(4-methoxybenzyl)propanoic acid.[2] It has also been used as the deuterated solvent for the ¹HNMR spectral studies of 3,3′-dihydroxy-4,4′-diamino-biphenyl (HAB) and 2,2′-bis-(3,4-dicarboxy-phenyl) hexafluoropropane dianhydride (6FDA) polyimide.

Other Notes

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Safety Information

• pictograms: GHS06,GHS08
• signalword: Danger
• hcodes: H302,H315,H319,H331,H336,H351,H361d,H372
• pcodes: P202 - P301 + P312 - P302 + P352 - P304 + P340 + P311 - P305 + P351 + P338 - P308 + P313
• target_organs: Central nervous system, Liver,Kidney
• Storage Class: 6.1D - Non-combustible acute toxic Cat.3 / toxic hazardous materials or hazardous materials causing chronic effects
• flash_point_f: does not flash
• flash_point_c: does not flash
• ppe: Eyeshields, Faceshields, Gloves
• Hazard Classifications: Acute Tox. 3 Inhalation - Acute Tox. 4 Oral - Carc. 2 - Eye Irrit. 2 - Repr. 2 - Skin Irrit. 2 - STOT RE 1 - STOT SE 3