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Merck
CN

272728

Benzoylacetonitrile

99%

Synonym(s):

β-Oxohydrocinnamonitrile

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About This Item

Linear Formula:
C6H5COCH2CN
CAS Number:
614-16-4
Molecular Weight:
145.16
NACRES:
NA.22
PubChem Substance ID:
24856193
UNSPSC Code:
12352100
EC Number:
210-369-1
MDL number:
MFCD00001942

Key Documents

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Product Name

Benzoylacetonitrile, 99%

InChI key

ZJRCIQAMTAINCB-UHFFFAOYSA-N

InChI

1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2

SMILES string

O=C(CC#N)c1ccccc1

assay

99%

form

solid

bp

160 °C/10 mmHg (lit.)

mp

82-83 °C (lit.)

Quality Level

100

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Application

Benzoylacetonitrile was used in the synthesis of substituted naphtho[1,8-bc]pyrans. It was also used as building block in the preparation of 4H-pyrans, 2-pyridones, furans and carbocyclics.

pictograms

Exclamation mark
GHS07

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

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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Certificates of Analysis (COA)

Lot/Batch Number
08210LH
04706KH
01005JH
S42443
09417ME

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Journal of the Chemical Society. Perkin Transactions 1, 1681-1681 (1985)
Xing Tan et al.
Journal of the American Chemical Society, 134(39), 16163-16166 (2012-09-20)
The cascade oxidative annulation reactions of benzoylacetonitrile with internal alkynes proceed efficiently in the presence of a rhodium catalyst and a copper oxidant to give substituted naphtho[1,8-bc]pyrans by sequential cleavage of C(sp(2))-H/C(sp(3))-H and C(sp(2))-H/O-H bonds. These cascade reactions are highly
Journal of the Chemical Society. Perkin Transactions 1, 2581-2581 (1985)
L P Davies et al.
Life sciences, 34(22), 2117-2128 (1984-05-28)
A large number of nitrogen heterocycles structurally related to caffeine and theophylline have been tested for activity as adenosine antagonists. Preliminary screening, utilizing displacement of [3H]N6-phenylisopropyladenosine (PIA) binding to rat brain membranes, identified several pyrazolo[3,4-d]pyrimidines with potential antagonist activity. These
Heterocycles, 20, 2393-2393 (1983)
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