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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:
386795
EC Number:
202-772-6
MDL number:
MFCD00007249
UNSPSC Code:
12352100
PubChem Substance ID:
24897458
NACRES:
NA.22
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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

Pictograms

Exclamation markEnvironment
GHS07,GHS09

Signal Word

Warning

Hazard Statements

H302,H411

Hazard Classifications

Acute Tox. 4 Oral - Aquatic Chronic 2

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
WXBF0782V
WXBD4211V
WXBD1260V
WXBC8883V
WXBC5391V

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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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    1. If this product has an expiration or retest date, it will be shown on the Certificate of Analysis (COA, CofA). If there is no retest or expiration date listed on the product's COA, we do not have suitable stability data to determine a shelf life. For these products, the only date on the COA will be the release date; a retest, expiration, or use-by-date will not be displayed.
      For all products, we recommend handling per defined conditions as printed in our product literature and website product descriptions. We recommend that products should be routinely inspected by customers to ensure they perform as expected.
      For products without retest or expiration dates, our standard warranty of 1 year from the date of shipment is applicable.
      For more information, please refer to the Product Dating Information document: https://www.sigmaaldrich.com/deepweb/assets/sigmaaldrich/marketing/global/documents/449/386/product-dating-information-mk.pdf

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    1. Products may be shipped at a different temperature than the recommended long-term storage temperature. If the product quality is sensitive to short-term exposure to conditions other than the recommended long-term storage, it will be shipped on wet or dry-ice. If the product quality is NOT affected by short-term exposure to conditions other than the recommended long-term storage, it will be shipped at ambient temperature. As shipping routes are configured for minimum transit times, shipping at ambient temperature helps control shipping costs for our customers. For more information, please refer to the Storage and Transport Conditions document: https://www.sigmaaldrich.com/deepweb/assets/sigmaaldrich/marketing/global/documents/316/622/storage-transport-conditions-mk.pdf

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