510572
4-Methyl-3-nitrobenzonitrile
97%
Synonym(s):
3-Nitro-p-tolunitrile
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About This Item
Linear Formula:
O2NC6H3(CH3)CN
CAS Number:
Molecular Weight:
162.15
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
MDL number:
Assay:
97%
InChI
1S/C8H6N2O2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,1H3
SMILES string
Cc1ccc(cc1[N+]([O-])=O)C#N
InChI key
KOFBNBCOGKLUOM-UHFFFAOYSA-N
assay
97%
mp
102-106 °C (lit.)
Application
4-Methyl-3-nitrobenzonitrile may be used in the synthesis of (E)-1-(4-cyano-2-nitrophenyl)-2-(4-(4-cyanophenoxy)phenyl)ethene and (E)-1-(4-fluorophenyl)-2-(4-cyano-2-nitrophenyl)ethene.
signalword
Warning
hcodes
Hazard Classifications
Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
target_organs
Respiratory system
Storage Class
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
dust mask type N95 (US), Eyeshields, Gloves
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Comparative vibrational spectroscopic investigation of benzonitrile derivatives using density functional theory.
Misra N, et al.
Der Pharma Chemica, 1(1), 196-209 (2009)
Bing Li et al.
Journal of medicinal chemistry, 53(5), 2264-2276 (2010-02-17)
NSC 240898 was previously identified as a botulinum neurotoxin A light chain (BoNT/A LC) endopeptidase inhibitor by screening the National Cancer Institute Open Repository diversity set. Two types of analogues have been synthesized and shown to inhibit BoNT/A LC in
4-Methyl-3-nitrobenzonitrile.
Cui LJ and Dai J
Acta Crystallographica Section E, Structure Reports Online, 64(10), o1898-o1898 (2008)
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