72790
3-Nitrobenzaldehyde
technical, ≥95% (GC)
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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:
grade
technical
assay
≥95% (GC)
impurities
1% 3-nitrobenzoic acid
mp
55-58 °C
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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Warning
hcodes
Hazard Classifications
Acute Tox. 4 Oral - Aquatic Chronic 2
Storage Class
11 - Combustible Solids
wgk
WGK 3
ppe
dust mask type N95 (US), Eyeshields, Gloves
Regulatory Information
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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
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
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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