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About This Item
Linear Formula:
O2NC6H4CN
CAS Number:
Molecular Weight:
148.12
Beilstein:
637674
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
Recommended Products
Quality Level
Assay
98%
form
solid
mp
114-117 °C (lit.)
functional group
nitrile
nitro
SMILES string
[O-][N+](=O)c1cccc(c1)C#N
InChI
1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H
InChI key
RUSAWEHOGCWOPG-UHFFFAOYSA-N
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Application
3-Nitrobenzonitrile was employed as matrix for matrix assisted ionization vacuum method for mass spectrometery.
Signal Word
Warning
Hazard Statements
Precautionary Statements
Hazard Classifications
Acute Tox. 4 Oral
Storage Class Code
11 - Combustible Solids
WGK
WGK 3
Flash Point(F)
Not applicable
Flash Point(C)
Not applicable
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
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Sarah Trimpin et al.
Analytical chemistry, 85(4), 2005-2009 (2013-02-05)
Matrix assisted ionization vacuum (MAIV) is a new ionization method that does not require high voltages, a laser beam, or applied heat and depends only the proper matrix, 3-nitrobenzonitrile (3-NBN), and the vacuum of the mass spectrometer to initiate ionization.
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In the present study, the experimental and theoretical harmonic and anharmonic vibrational frequencies of 4-chloro-3-nitrobenzonitrile were investigated. The experimental FT-IR (400-4000 cm(-1)) and μ-Raman spectra (100-4000 cm(-1)) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and
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