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176605

Sigma-Aldrich

Chlorobenzene-d5

99 atom % D

Synonym(s):

Pentadeuterochlorobenzene

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About This Item

Empirical Formula (Hill Notation):
C6D5Cl
CAS Number:
3114-55-4
Molecular Weight:
117.59
Beilstein:
1866335
EC Number:
221-482-0
MDL number:
MFCD00000531
UNSPSC Code:
12142201
PubChem Substance ID:
24850589
NACRES:
NA.11

isotopic purity

99 atom % D

Quality Level

200

Assay

99% (CP)

form

liquid

technique(s)

GC/MS: suitable
NMR: suitable

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

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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

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Signal Word

Warning

Hazard Statements

H226,H315,H332,H411

Hazard Classifications

Acute Tox. 4 Inhalation - Aquatic Chronic 2 - Flam. Liq. 3 - Skin Irrit. 2

Storage Class Code

3 - Flammable liquids

WGK

WGK 2

Flash Point(F)

75.2 °F - closed cup

Flash Point(C)

24.0 °C - closed cup

Certificates of Analysis (COA)

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Deuterium quadrupole coupling constants in chlorobenzene-4-d1 and 1, 4-diethylnylbenzene-d1, d' 1 in the liquid state.
Assink RA and Jonas J.
Journal of Magnetic Resonance, 4(3), 347-351 (1971)
The vibrational spectra of penta-deutero-chlorobenzene.
Nanney TR, et al.
Spectrochimica Acta , 21(9), 1495-1504 (1965)
A study of volatile organic compounds evolved from the decaying human body.
Statheropoulos M, et al.
Forensic Science International, 153(2), 147-155 (2005)
Deuterium Quadrupolar Parameters from 1H and 2H NMR Spectra for Pyridine-d5, Benzonitrile-d5 and Chlorobenzene-d5 Using Liquid Crystal Solvents.
Ambrosetti R, et al.
Zeitschrift fur Naturforschung, A, 41(1-2), 431-435 (1986)
A study of volatile organic compounds evolved in urban waste disposal bins."
Statheropoulos M, et al.
Atmospheric Environment, 39(26), 4639-4645 (2005)
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