3-Nitrobenzaldehyde
3-Nitrobenzaldehyde structure
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Common Name | 3-Nitrobenzaldehyde | ||
|---|---|---|---|---|
| CAS Number | 99-61-6 | Molecular Weight | 151.12 | |
| Density | 1.3±0.1 g/cm3 | Boiling Point | 264.5±23.0 °C at 760 mmHg | |
| Molecular Formula | C7H5NO3 | Melting Point | 56 °C | |
| MSDS | Chinese USA | Flash Point | 128.6±15.4 °C | |
| Symbol |
GHS07 |
Signal Word | Warning | |
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A study on quantum chemical calculations of 3-, 4-nitrobenzaldehyde oximes.
Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 79(5) , 1783-93, (2011) 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) molecu... |
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Genotoxic activity of m-nitrobenzaldehyde.
Mutat. Res. 175(3) , 133-7, (1986) 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 TA153... |
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FT-IR, FT-Raman spectra, NBO, HOMO-LUMO and thermodynamic functions of 4-chloro-3-nitrobenzaldehyde based on ab initio HF and DFT calculations.
Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 98 , 229-39, (2012) 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, harmo... |