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N10845

Sigma-Aldrich

3-Nitrobenzaldehyde

ReagentPlus®, 99%

Synonym(s):

3-Nitrobenzaldehyde, 3-Nitrobenzenecarboxaldehyde, 3-Nitrophenylcarboxaldehyde, 5-Nitrobenzaldehyde, m-Nitrobenzaldehyde

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About This Item

Linear Formula:
O2NC6H4CHO
CAS Number:
99-61-6
Molecular Weight:
151.12
Beilstein/REAXYS Number:
386795
EC Number:
202-772-6
MDL number:
MFCD00007249
UNSPSC Code:
12352100
PubChem Substance ID:
24897458
NACRES:
NA.22

Quality Level

200

product line

ReagentPlus®

assay

99%

form

crystals

mp

55-58 °C (lit.)

SMILES string

[O-][N+](=O)c1cccc(C=O)c1

InChI

1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H

InChI key

ZETIVVHRRQLWFW-UHFFFAOYSA-N

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Legal Information

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

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GHS07,GHS09

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Hazard Classifications

Acute Tox. 4 Oral - Aquatic Chronic 2

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

ppe

dust mask type N95 (US), Eyeshields, Gloves

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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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