176605

Chlorobenzene-d₅

99 atom % D

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

Properties

• 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

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: DQCC^ortho = 180(2)kHz, η^ortho = 0.06(1), DQCC^meta = 174(2)kHz, η^meta = 0.09(3), DQCC^para= 182(4)kHz, η^Para = 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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Safety Information

• pictograms: GHS02,GHS07,GHS09
• signalword: Warning
• hcodes: H226,H315,H332,H411
• pcodes: P210 - P233 - P240 - P273 - P303 + P361 + P353 - P304 + P340 + P312
• Hazard Classifications: Acute Tox. 4 Inhalation - Aquatic Chronic 2 - Flam. Liq. 3 - Skin Irrit. 2
• Storage Class: 3 - Flammable liquids
• wgk_germany: WGK 2
• flash_point_f: 75.2 °F - closed cup
• flash_point_c: 24.0 °C - closed cup