(3-Methylphenyl)acetonitrile
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(3-Methylphenyl)acetonitrile
structure -
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CAS No:
2947-60-6
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Formula:
C9H9N
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Chemical Name:
(3-Methylphenyl)acetonitrile
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Synonyms:
Benzeneacetonitrile,3-methyl-;Acetonitrile,m-tolyl-;3-Methylbenzeneacetonitrile;m-Methylbenzyl cyanide;(3-Methylphenyl)acetonitrile;m-Methylphenylacetonitrile;3-Methylbenzyl cyanide;m-Tolylacetonitrile;NSC 20695;2-(m-Tolyl)acetonitrile;2-(3-Methylphenyl)acetonitrile
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CAS No:
Description
clear colorless to light yellow liquid
(3-Methylphenyl)acetonitrile was used as a reactant to synthesize potential non-nucleoside reverse transcriptase inhibitors (NNRTIs) against HIV. It was also used as a reactant to prepare hepatitis C virus inhibitors.
(3-Methylphenyl)acetonitrile Basic Attributes
131.17
131.17
1099644
220-962-7
20695
DTXSID30183673
2926909090
Characteristics
23.8
2.1
colorless to yellow clear liquid without mechanical impurities visible
1.0±0.1 g/cm3
>230ºCF
248 °C
>230 °F
1.527
H2O: INsoluble
Store in a cool, dry place. Store in a tightly closed container.
0.0472mmHg at 25°C
Safety Information
Ⅲ
6.1
UN 3276 6.1/PG 3
3
20/21/22-36/37/38
26-37/39-36/37
Xn
P261-P280-P305 + P351 + P338
H302-H312-H315-H319-H332-H335
UN 3276 6
|Warning|H302 (97.78%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 45 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
(3-Methylphenyl)acetonitrile Use and Manufacturing
General procedure: To a mixture of the benzyl halide (1.0 mmol) and MY (Y:N3, SCN, OAc, CN) (2 mmol) in water (5 ml), -CDPU-MNPs (0.1 g) was added. The suspension was magnetically stirred under reflux conditions for the time shown in Table 1. After complete consumption of starting material as judged by TLC (using n-hexane–ethylacetate as eluent), the catalyst was concentrated on the sidewall of the reaction vessel using an external magnet, the aqueous phase was separated by decantation and extracted with diethyl ether (2× 10 mL). The extracted was dried with calcium chloride (CaCl2) and evaporated in vacuo to give corresponding product. The residual catalyst in the reaction vessel was washed and dried and then subjected to the next run directly.General procedure: 0.06 mmol PPhGeneral procedure: 0.3 mmol CuI and 0.3 mL toluene were added into a dried 40 mL tube under a dry nitrogen atmosphere. After the mixture was stirred at room temperature for about 1 min, 0.5 mmol K
Pesticide intermediates
Computed Properties
Molecular Weight:131.17
XLogP3:2.1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:131.073499291
Monoisotopic Mass:131.073499291
Topological Polar Surface Area:23.8
Heavy Atom Count:10
Complexity:142
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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