N10845
3-硝基苯甲醛
ReagentPlus®, 99%
别名:
3-硝基苯甲醛, 5-硝基苯甲醛, 间硝基苯甲醛
质量水平
产品线
ReagentPlus®
方案
99%
表单
crystals
mp
55-58 °C (lit.)
SMILES字符串
[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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法律信息
ReagentPlus is a registered trademark of Merck KGaA, Darmstadt, Germany
警示用语：
Warning
危险声明
危险分类
Acute Tox. 4 Oral - Aquatic Chronic 2
储存分类代码
11 - Combustible Solids
WGK
WGK 3
个人防护装备
dust mask type N95 (US), Eyeshields, Gloves
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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