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Merck
CN

15639

Supelco

3,5-Dinitrobenzoic acid

TraceCERT®

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About This Item

Linear Formula:
(O2N)2C6H3CO2H
CAS Number:
99-34-3
Molecular Weight:
212.12
Beilstein:
1914286
EC Number:
202-751-1
MDL number:
MFCD00007253
UNSPSC Code:
41116107
PubChem Substance ID:
329750956

Key Documents

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grade

certified reference material
TraceCERT®

description

qNMR Standard for DMSO-d6 (9.2 ppm)

shelf life

limited shelf life, expiry date on the label

technique(s)

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

mp

204-206 °C (lit.)

application(s)

environmental

format

neat

SMILES string

OC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O

InChI

1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)

InChI key

VYWYYJYRVSBHJQ-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 (ISO Guide 34). 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.

Other Notes

Check out ChemisTwin, our brand new online portal for identity confirmation of NMR spectra. A feature for quantitative NMR is in development. Learn more or reach out to us for a free trial.
Chemical Shift: 9.2 ppm (chemical shifts may slightly vary depending on the experimental conditions)
suitable NMR solvents: DMSO-d6

Legal Information

TraceCERT is a registered trademark of Merck KGaA, Darmstadt, Germany

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H302,H315,H319,H335,H413

Hazard Classifications

Acute Tox. 4 Oral - Aquatic Chronic 4 - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Regulatory Information

新产品
This item has

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Peter Balding et al.
Electrophoresis, 28(19), 3453-3460 (2007-09-07)
A range of compounds were evaluated as probes for the indirect detection of inorganic ions using CE and light-emitting diodes (LEDs) as the light source. Emphasis was placed on examining probes likely to absorb strongly in the UV-Vis region near
Mengying Li et al.
FEMS microbiology letters, 278(1), 15-21 (2007-11-24)
In this study, the possibility of establishing a dual-species biofilm from a bacterium with a high biofilm-forming capability and a 3,5-dinitrobenzoic acid (3,5-DNBA)-degrading bacterium, Comamonas testosteroni A3, was investigated. Our results showed that the combinations of strain A3 with each
S Narayanan et al.
Clinical chemistry, 26(8), 1119-1126 (1980-07-01)
Measurement of creatinine has many applications. We review the determination of urinary creatinine as a valid index of completeness of 24-h urine collection, the clinical utility of the determination of creatinine clearance ratios, and measurement of the ratio of the
M Amalanathan et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 78(5), 1437-1444 (2011-02-19)
The FT-IR and Raman spectra of 3,5-dinitrobenzoic acid (DNBA) have been recorded and analyzed. The equilibrium geometry, various bonding and harmonic vibrational wavenumbers have been calculated with the help of density functional theory (DFT) method. Most of the vibrational modes
Mehmet Karabacak et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 93, 33-46 (2012-04-03)
Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of 4-chloro-3,5-dinitrobenzoic acid (CDNBA) were carried out by using density functional (DFT/B3LYP) method with 6-311++G(d,p) as basis set. To determine lowest-energy molecular conformation of the title molecule, the selected torsion
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