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169986

Sigma-Aldrich

4-Methoxyphenylacetonitrile

97%

Synonym(s):

4-Methoxybenzyl cyanide

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About This Item

Linear Formula:
CH3OC6H4CH2CN
CAS Number:
104-47-2
Molecular Weight:
147.17
Beilstein:
509162
EC Number:
203-206-0
MDL number:
MFCD00001919
UNSPSC Code:
12352100
PubChem Substance ID:
24850283
NACRES:
NA.22

Quality Level

200

Assay

97%

refractive index

n20/D 1.531 (lit.)

bp

286-287 °C (lit.)

density

1.085 g/mL at 25 °C (lit.)

functional group

nitrile

SMILES string

COc1ccc(CC#N)cc1

InChI

1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3

InChI key

PACGLQCRGWFBJH-UHFFFAOYSA-N

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General description

4-Methoxyphenylacetonitrile has been isolated from the sponge Psammaplysilla purpurea.

Application

4-Methoxyphenylacetonitrile was used as starting reagent in the synthesis of :
  • 2-(1-cyano-1-(2-methoxy)phenyl)methylidene-3-phenylthiazolidine-4,5-dione
  • 2-(1-cyano-1-(4-methoxy)-phenyl)methylidene-3-phenylthiazolidine-4,5-dione
  • α-cyanostilbenes

Pictograms

Skull and crossbones
GHS06

Signal Word

Danger

Hazard Statements

H301,H412

Precautionary Statements

P273 - P301 + P310 + P330

Hazard Classifications

Acute Tox. 3 Oral - Aquatic Chronic 3

Storage Class Code

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

WGK

WGK 3

Flash Point(F)

242.6 °F - DIN 51758

Flash Point(C)

117 °C - DIN 51758

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

169986-100G:4548173108926
169986-25G:4548173108933
169986-5G:4548173108940
169986-VAR:
169986-BULK:

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Certificates of Analysis (COA)

Lot/Batch Number
BCCB9482
BCBQ4043V
BCBC9913V
BCBC9913
1451492

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Brominated benzeneacetonitriles, the dibromotyrosine metabolites from the sponge Psammaplysilla purpurea.
Venkateswarlu Y and Chavakula R.
Journal of Natural Products, 58(7), 1087-1088 (1995)
Uwe Albrecht et al.
Bioorganic & medicinal chemistry, 13(14), 4402-4407 (2005-05-21)
2-Alkylidenethiazolidine-4,5-diones were prepared by novel one-pot cyclizations of arylacetonitriles with isothiocyanates and ethyl 2-chloro-2-oxoacetate. The products show antibiotic activity against the Gram-positive bacteria Bacillus subtilis and Staphylococcus aureus.
Byung Seok Moon et al.
Bioorganic & medicinal chemistry, 17(9), 3479-3488 (2009-04-11)
We have investigated halogen-substituted non-steroidal estrogens with selective binding affinity for the estrogen receptor beta (ERbeta that might be used for imaging the levels of this ER-subtype in breast tumors by positron emission tomography (PET). Based on diarylpropionitrile (DPN, 1a)

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