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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.

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.

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

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

PDSCL

Deleterious substance

FSL

Group 4: Flammable liquids
Type 3 petroleums
Hazardous rank III
Water insoluble liquid

JAN Code

190233-25G:4548173112152
190233-BULK:
190233-VAR:
190233-5G:4548173112169
190233-1KG:

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Certificates of Analysis (COA)

Lot/Batch Number
STBG4657V
STBB4766
S36101
10120DE
24129PU

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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)
[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)
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.
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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