345016
2-Methyl-5-nitrobenzonitrile
97%
Synonym(s):
5-Nitro-o-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/c1-6-2-3-8(10(11)12)4-7(6)5-9/h2-4H,1H3
SMILES string
Cc1ccc(cc1C#N)[N+]([O-])=O
InChI key
XOSDYLFXPMFRGF-UHFFFAOYSA-N
assay
97%
mp
103.5-107.5 °C (lit.)
solubility
ethanol: soluble(lit.)
functional group
nitrile, nitro
General description
2-Methyl-5-nitrobenzonitrile is an aralkyl nitrile. It is formed by nitration of o-toluonitrile with NO2+BF4-. Crystal structure of 2-methyl-5-nitrobenzonitrile is stabilized by van der Waals interactions.
Application
2-Methyl-5-nitrobenzonitrile was used in the preparation of 5-(2-methyl-5-nitrophenyl)-1H-tetrazole.
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
Regulatory Information
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Jing Dai et al.
Acta crystallographica. Section E, Structure reports online, 64(Pt 10), o1944-o1944 (2008-01-01)
In the title compound, C(8)H(7)N(5)O(2), the benzene ring makes a dihedral angle of 45.7 (2)° with the tetra-zole ring. In the crystal structure, the mol-ecules are linked into a chain running along the a axis by N-H⋯N hydrogen bonds, and the
Wen-Xian Liang et al.
Acta crystallographica. Section E, Structure reports online, 64(Pt 6), o972-o972 (2008-01-01)
In the title compound, C(8)H(6)N(2)O(2), the nitro group is rotated by 10.2 (2)° out of the plane of the benzene ring. The crystal structure is stabilized by van der Waals inter-actions.
Recent aspects of nitration: New preparative methods and mechanistic studies (A Review).
Olah GA, et al.
Proceedings of the National Academy of Sciences of the USA, 79(14), 4487-4494 (1982)
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