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190233

Sigma-Aldrich

3-Methoxybenzonitrile

98%

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About This Item

Linear Formula:
CH3OC6H4CN
CAS Number:
1527-89-5
Molecular Weight:
133.15
EC Number:
216-201-3
MDL number:
MFCD00001801
UNSPSC Code:
12352100
PubChem Substance ID:
24851421
NACRES:
NA.22

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

SMILES string

COc1cccc(c1)C#N

InChI

1S/C8H7NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,1H3

InChI key

KLXSUMLEPNAZFK-UHFFFAOYSA-N

General description

3-Methoxybenzonitrile undergoes dealkylation on treatment with SiCl4/LiI and BF3[1].

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[2].

Pictograms

Exclamation mark
GHS07

Signal Word

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 Code

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

221.0 °F - closed cup

Flash Point(C)

105 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
STBG4657V
STBB4766
S36101
10120DE
09706CR

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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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