V900792
3-Nitrobenzaldehyde
Vetec™, reagent grade, 98%
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About This Item
Linear Formula:
O2NC6H4CHO
CAS Number:
Molecular Weight:
151.12
EC Number:
202-772-6
UNSPSC Code:
12352100
PubChem Substance ID:
Beilstein/REAXYS Number:
386795
MDL number:
Assay:
98%
InChI key
ZETIVVHRRQLWFW-UHFFFAOYSA-N
InChI
1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
SMILES string
[O-][N+](=O)c1cccc(C=O)c1
grade
reagent grade
product line
Vetec™
assay
98%
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Legal Information
Vetec is a trademark of Merck KGaA, Darmstadt, Germany
signalword
Warning
hcodes
Hazard Classifications
Acute Tox. 4 Oral - Aquatic Chronic 2
Storage Class
11 - Combustible Solids
wgk
WGK 3
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V Karunakaran et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 98, 229-239 (2012-09-11)
FT-IR (4000-400 cm(-1)) and FT-Raman (3500-100 cm(-1)) spectral measurements of 4-chloro-3-nitrobenzaldehyde have been done. Ab initio (HF/6-311+G(d,p)) and DFT (B3LYP/6-311+G(d,p)) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, infrared intensities and Raman activities. A detailed interpretation of
E V Sargent et al.
Mutation research, 175(3), 133-137 (1986-11-01)
m-Nitrobenzaldehyde (MNB) was evaluated for mutagenic activity using the Ames microbial mutagenicity test and for its ability to induce DNA single-strand breaks in rat hepatocytes as measured by alkaline elution. MNB was tested in S. typhimurium strains TA1535, TA1537, TA1538
Halil Gökce et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 79(5), 1783-1793 (2011-06-21)
The molecular geometry, vibrational frequencies, 1H and 13C NMR chemical shifts, UV-vis spectra, HOMO-LUMO analyses, molecular electrostatic potentials (MEPs), , thermodynamic properties and atomic charges of 3- and 4-Nitrobenzaldehyde oxime (C7H6N2O3) molecules have been investigated by using Hartree-Fock (HF) and
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