176605
Chlorobenzene-d5
99 atom % D
Synonym(s):
Pentadeuterochlorobenzene
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About This Item
Empirical Formula (Hill Notation):
C6D5Cl
CAS Number:
Molecular Weight:
117.59
UNSPSC Code:
12142201
NACRES:
NA.11
PubChem Substance ID:
EC Number:
221-482-0
Beilstein/REAXYS Number:
1866335
MDL number:
Isotopic purity:
99 atom % D
Assay:
99% (CP)
Mass shift:
M+5
Form:
liquid
isotopic purity
99 atom % D
Quality Level
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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signalword
Warning
hcodes
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
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Related Content
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 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)
Global Trade Item Number
| SKU | GTIN |
|---|---|
| 176605-5X5G-N | 04061837613517 |
| 176605-5G | 04061837613500 |
| 176605-1G | 04061837613494 |