4-IODO-2-(TRIFLUOROMETHYL)BENZONITRILE
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4-IODO-2-(TRIFLUOROMETHYL)BENZONITRILE
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CAS No:
101066-87-9
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Formula:
C8H3F3IN
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Chemical Name:
4-IODO-2-(TRIFLUOROMETHYL)BENZONITRILE
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Synonyms:
4-Cyano-3-(trifluoromethyl)iodobenzene;2-Cyano-5-iodobenzotrifluoride;4-Iodo-2-(trifluoromethyl)benzonitrile;2-Cyano-5-iodobenzotrifluoride, 4-Iodo-alpha,alpha,alpha-trifluoro-o-tolunitrile
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CAS No:
Characteristics
23.8
3.2
2.0±0.1 g/cm3
50-55 °C
282.3°C at 760 mmHg
110 °C
1.561
Slightly soluble in water.
Safety Information
III
6.1
UN34396.1/PG3
20/21/22-36/37/38
26-36/37
Xn
P261-P280-P305 + P351 + P338
H302-H312-H315-H319-H332-H335
|Warning|H302 (95%): 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 40 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-IODO-2-(TRIFLUOROMETHYL)BENZONITRILE Use and Manufacturing
General procedure: Under N2 atmosphere, a mixture of intermediate 12 (263.5 mg, 1.0 mmol), 3-bromoaniline (172.0 mg, 1.0 mmol), Cs2CO3 (325.8 mg, 1.0 mmol), Pd2(dba)3 (45.8 mg, 0.05 mmol) and Davephos (31.5 mg, 0.08 mmol) in MeCN (6.0 ml) was heated to reflux for 5 h. The reactionmixture was cooled to room temperature and diluted withethyl acetate. The resulting mixturewas filtered off and the solutionwas concentrated under vacuum to give a crude product 16 thatwas purified by column chromatography on silica using a solvent of10% ethyl acetate in hexanes. The desired compound 16 was obtainedas a yellow solid (220.0 mg, yield 72%). For the synthesis ofintermediate 13-15, compound 12 or commercially available 11and corresponding aromatic amine were used respectivelyfollowing the procedure described for 16.General procedure: Under N2 atmosphere, a mixture of intermediate 12 (263.5 mg, 1.0 mmol), 3-bromoaniline (172.0 mg, 1.0 mmol), Cs2CO3 (325.8 mg, 1.0 mmol), Pd2(dba)3 (45.8 mg, 0.05 mmol) and Davephos (31.5 mg, 0.08 mmol) in MeCN (6.0 ml) was heated to reflux for 5 h. The reactionmixture was cooled to room temperature and diluted withethyl acetate. The resulting mixturewas filtered off and the solutionwas concentrated under vacuum to give a crude product 16 thatwas purified by column chromatography on silica using a solvent of10% ethyl acetate in hexanes. The desired compound 16 was obtainedas a yellow solid (220.0 mg, yield 72%). For the synthesis ofintermediate 13-15, compound 12 or commercially available 11and corresponding aromatic amine were used respectivelyfollowing the procedure described for 16.
Computed Properties
Molecular Weight:297.02
XLogP3:3.2
Hydrogen Bond Acceptor Count:4
Exact Mass:296.92623
Monoisotopic Mass:296.92623
Topological Polar Surface Area:23.8
Heavy Atom Count:13
Complexity:229
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-IODO-2-(TRIFLUOROMETHYL)BENZONITRILE
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