190233
3-Methoxybenzonitrile
98%
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About This Item
Linear Formula:
CH3OC6H4CN
CAS Number:
Molecular Weight:
133.15
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
EC Number:
216-201-3
MDL number:
Assay:
98%
InChI key
KLXSUMLEPNAZFK-UHFFFAOYSA-N
InChI
1S/C8H7NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,1H3
SMILES string
COc1cccc(c1)C#N
assay
98%
refractive index
n20/D 1.5402 (lit.)
bp
111-112 °C/13 mmHg (lit.)
density
1.089 g/mL at 25 °C (lit.)
functional group
nitrile
General description
3-Methoxybenzonitrile undergoes dealkylation on treatment with SiCl4/LiI and BF3.
Application
3-Methoxybenzonitrile has been used in the synthesis of new organic pigments which were evaluated as the active medium of the solid-state dye laser.
signalword
Warning
Hazard Classifications
Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
target_organs
Respiratory system
Storage Class
10 - Combustible liquids
wgk
WGK 3
flash_point_f
221.0 °F - closed cup
flash_point_c
105 °C - closed cup
ppe
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Regulatory Information
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Enhanced O-dealkylation activity of SiCl4/LiI with catalytic amount of BF3.
Zewge D, et al.
Tetrahedron Letters, 45(19), 115-125 (2004)
Evaluation of new organic pigments as laser-active media for a solid-state dye laser.
Fukuda M, et al.
Dyes and Pigments, 63(2), 115-125 (2004)
Guillermo Diaz Fleming et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 71(3), 1074-1079 (2008-04-29)
The SERS modelling of o-, m-, and p-methoxybenzonitrile has been performed following the same methodology that in Part I. Optimized structure obtained from DFT calculations in a B3LYP-LANL2DZ level of calculation shows different tilted positions for the isomers under study.
[Catalysts for demethylation of methoxybenzonitrile in liquid-phase (author's transl)].
H Kashiwagi et al.
Yakugaku zasshi : Journal of the Pharmaceutical Society of Japan, 100(6), 668-671 (1980-06-01)
A P Kumar et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 53A(12), 2041-2048 (1998-01-23)
A zero-order normal coordinate analysis of both the in-plane and out-of-plane vibrations was made for 2-chloro, 6-fluorobenzonitrile, s-trichlorobenzonitrile, p- and m-methoxybenzonitriles and m-nitrobenzonitrile, transferring the force constants from our earlier work. The observed and calculated frequencies agree with an average
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