40384

Supelco

1,2,4,5-Tetrachloro-3-nitrobenzene

Standard for quantitative NMR, TraceCERT®

Linear Formula:
HC6Cl4NO2
CAS Number:
Molecular Weight:
260.89
Beilstein/REAXYS Number:
1973805
EC Number:
MDL number:
PubChem Substance ID:
NACRES:
NA.24

Quality Level

grade

Standard for quantitative NMR
certified reference material
TraceCERT®

description

qNMR Standard for organic solvents (7.8 - 8.4 ppm)

form

neat

shelf life

limited shelf life, expiry date on the label

application(s)

HPLC: suitable
gas chromatography (GC): suitable
qNMR: suitable

bp

304 °C (lit.)

mp

98-101 °C (lit.)

Featured Industry

Cleaning Products
Cosmetics
Environmental
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Food and Beverages
Personal Care

format

neat

SMILES string

[O-][N+](=O)c1c(Cl)c(Cl)cc(Cl)c1Cl

InChI

1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H

InChI key

XQTLDIFVVHJORV-UHFFFAOYSA-N

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General description

This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO 17034. This CRM is traceable to primary material from an NMI, e.g. NIST or NMIJ.
Certified content by quantitative NMR incl. uncertainty and expiry date are given on the certificate.
Download your certificate at: http://www.sigma-aldrich.com.

Application

Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.
1,2,4,5-Tetrachloro-3-nitrobenzene may be used as an internal standard in the following:
  • Quantification of nicotine, glycerol, propylene glycol, and water in electronic cigarette fluids using a quantitative 1H NMR analysis method.
  • Quantification of free fatty acids in pharmaceutical lipids by 1H NMR method.

Other Notes

Chemcial Shift: 7.8 - 8.4 ppm (chemical shifts may slightly vary depending on the experimental conditions)
Suitable NMR solvents: CDCl3, DMSO-d6

Legal Information

TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC

pictograms

Exclamation markEnvironment

signalword

Warning

hazcat

Acute Tox. 4 Oral - Aquatic Acute 1 - Aquatic Chronic 1 - Skin Sens. 1

storage_class_code

11 - Combustible Solids

WGK Germany

WGK 3

Flash Point F

Not applicable

Flash Point C

Not applicable

Certificate of Analysis

Certificate of Origin

Determination of nicotine, glycerol, propylene glycol and water in electronic cigarette fluids using quantitative 1H NMR
Crenshaw DM, et al.
Magnetic Resonance in Chemistry, 54(11), 901-901 (2016)
Michael Weber et al.
Analytical and bioanalytical chemistry, 407(11), 3115-3123 (2014-11-25)
Quantitative nuclear magnetic resonance (qNMR) spectroscopy is employed by an increasing number of analytical and industrial laboratories for the assignment of content and quantitative determination of impurities. Within the last few years, it was demonstrated that (1)H qNMR can be...
Using high-performance quantitative NMR (HP-qNMR) for certifying traceable and highly accurate purity values of organic reference materials with uncertainties <0.1 %
Weber, M., Hellriegel, C., Rueck, A., Sauermoser, R., and Wuethrich, J.
Accreditation and Quality Assurance, 18, 91-98 (2013)
Michael Weber et al.
Journal of pharmaceutical and biomedical analysis, 93, 102-110 (2013-11-05)
Quantitative NMR spectroscopy (qNMR) is gaining interest across both analytical and industrial research applications and has become an essential tool for the content assignment and quantitative determination of impurities. The key benefits of using qNMR as measurement method for the...
Carina S D Wink et al.
Analytical and bioanalytical chemistry, 407(6), 1545-1557 (2015-01-13)
Lefetamine (N,N-dimethyl-1,2-diphenylethylamine, L-SPA) was marketed as an opioid analgesic in Japan and Italy. After being widely abused, it became a controlled substance. It seems to be a pharmaceutical lead for designer drugs because N-ethyl-1,2-diphenylethylamine (NEDPA) and N-iso-propyl-1,2-diphenylethylamine (NPDPA) were confiscated...
Articles
The signal ratio of two different protons can be measured with tremendous precision, which enables the generation of certified reference materials for use as qNMR standards.
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