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510572

Sigma-Aldrich

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:
939-79-7
Molecular Weight:
162.15
MDL number:
MFCD00031482
UNSPSC Code:
12352100
PubChem Substance ID:
24873513
NACRES:
NA.22

assay

97%

mp

102-106 °C (lit.)

SMILES string

Cc1ccc(cc1[N+]([O-])=O)C#N

InChI

1S/C8H6N2O2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,1H3

InChI key

KOFBNBCOGKLUOM-UHFFFAOYSA-N

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.

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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4-Methyl-3-nitrobenzonitrile.
Cui LJ and Dai J
Acta Crystallographica Section E, Structure Reports Online, 64(10), o1898-o1898 (2008)
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

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