Skip to Content
Merck
CN

176605

Chlorobenzene-d5

99 atom % D

Synonym(s):

Pentadeuterochlorobenzene

Sign In to View Organizational & Contract Pricing.

Select a Size

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

Key Documents

View All Documentation
Technical Service
Need help? Our team of experienced scientists is here for you.
Let Us Assist
Technical Service
Need help? Our team of experienced scientists is here for you.
Let Us Assist

Product Name

Chlorobenzene-d5, 99 atom % D

InChI key

MVPPADPHJFYWMZ-RALIUCGRSA-N

InChI

1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D

SMILES string

[2H]c1c([2H])c([2H])c(Cl)c([2H])c1[2H]

isotopic purity

99 atom % D

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

Quality Level

200

Looking for similar products? Visit Product Comparison Guide

Related Categories

Application

May be used as an analytical standard

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.

Other Notes

Check out ChemisTwin®, our brand new online portal for identity confirmation and quantification of NMR spectra. Learn more or reach out to us for a free trial.

signalword

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 Information

危险化学品
美国出口管控产品
This item has

Choose from one of the most recent versions:

Certificates of Analysis (COA)

Lot/Batch Number
MBBF0679
MBBD4622
MBBC9374
MBBC4911
MBBC1526

Don't see the Right Version?

If you require a particular version, you can look up a specific certificate by the Lot or Batch number.

Search for a COA

Already Own This Product?

Find documentation for the products that you have recently purchased in the Document Library.

Visit the Document Library

The vibrational spectra of penta-deutero-chlorobenzene.
Nanney TR, et al.
Spectrochimica Acta , 21(9), 1495-1504 (1965)
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)
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)
A study of volatile organic compounds evolved from the decaying human body.
Statheropoulos M, et al.
Forensic Science International, 153(2), 147-155 (2005)
View All Related Papers

Related Content

Our team of scientists has experience in all areas of research including Life Science, Material Science, Chemical Synthesis, Chromatography, Analytical and many others.

Contact Technical Service