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176605

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
UNSPSC Code:
12142201
NACRES:
NA.11
PubChem Substance ID:
24850589
EC Number:
221-482-0
Beilstein/REAXYS Number:
1866335
MDL number:
MFCD00000531
Isotopic purity:
99 atom % D
Assay:
99% (CP)
Mass shift:
M+5
Form:
liquid
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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

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

Other Notes

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Warning

Hazard Classifications

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

Storage Class

3 - Flammable liquids

wgk

WGK 2

flash_point_f

75.2 °F - closed cup

flash_point_c

24.0 °C - closed cup

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

Class I Designated Chemical Substances

prtr

Group 4: Flammable liquids + Type 2 petroleums + Hazardous rank III + Water insoluble liquid

fsl

Substances Subject to be Indicated Names

ishl_indicated

Substances Subject to be Notified Names

ishl_notified

176605-1G:4.548173109633E12 + 176605-5G:4.54817310964E12

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