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176605 Sigma-Aldrich

Chlorobenzene-d5

99 atom % D

Synonym: Pentadeuterochlorobenzene

  • CAS Number 3114-55-4

  • Empirical Formula (Hill Notation) C6D5Cl

  • Molecular Weight 117.59

  •  Beilstein/REAXYS Number 1866335

  •  EC Number 221-482-0

  •  MDL number MFCD00000531

  •  PubChem Substance ID 24850589

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Properties

Related Categories Additional NMR Solvents, Alphabetical Listings, C, NMR Solvents, NMR Solvents and Reagents,
Quality Level   200
isotopic purity   99 atom % D
assay   99% (CP)
refractive index   n20/D 1.522 (lit.)
bp   130-130.5 °C (lit.)
density   1.157 g/mL at 25 °C (lit.)
mass shift   M+5
SMILES string   [2H]c1c([2H])c([2H])c(Cl)c([2H])c1[2H]
InChI   1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
InChI key   MVPPADPHJFYWMZ-RALIUCGRSA-N

Description

General description

Chlorobenzene-d5 is a deuterated derivative of chlorobenzene having an isotopic purity of 99atom%D. 1HNMR (Proton Nuclear Magnetic Resonance) and 2HNMR (Deuterium NMR) spectra of chlorobenzene-d5 were studied in liquid crystal solvents to evaluate the quadrupolar coupling constants (DQCC) and the asymmetry parameters (η) for the deuterons. Values reported were as: DQCCortho = 180(2)kHz, ηortho = 0.06(1), DQCCmeta = 174(2)kHz, ηmeta = 0.09(3), DQCCpara= 182(4)kHz, ηPara = 0.06(4)].

Chlorobenzene-d5 may be used as an internal standard for the high molecular weight and low volatility compounds in thermal desorption/gas chromatography/mass spectrometry (TD/GC/MS) analysis.

Application

May be used as an analytical standard

Packaging

1, 5 g in ampule

Safety & Documentation

Safety Information

Symbol 
Signal word 
Warning
Hazard statements 
Precautionary statements 
RIDADR 
UN1134 - class 3 - PG 3 - Chlorobenzene
WGK Germany 
3
Flash Point(F) 
75.2 °F
Flash Point(C) 
24 °C

Dispensette™ S
Protocols & Articles

Articles

Pressure-Temperature Calculator for Solvents

*Calculations provide estimated results based on Antoine's Coefficients and their associated temperature range values. Antoine's Coefficients were obtained from the National Institute of Standards an...

Peer-Reviewed Papers
15

References

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94791 SnapIT Ampule Opener, Regular, for 1-2ml, 5-10ml, 10-15ml ampoules

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