3-Amino-4-iodobenzotrifluoride
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3-Amino-4-iodobenzotrifluoride
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CAS No:
105202-02-6
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Formula:
C7H5F3IN
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Chemical Name:
3-Amino-4-iodobenzotrifluoride
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Synonyms:
3-AMINO-4-IODOBENZOTRIFLUORIDE;3-Amino-4-iodobenzotrifluoride 98%;3-Amino-4-iodobenzotrifluoride98%;2-Iodo-5-(trifluoromethyl)aniline, 6-Iodo-alpha,alpha,alpha-trifluoro-m-toluidine;3-AMino-4-iodobenzotrifluoride[2-Iodo-5-(trifluoroMethyl)aniline];2-Iodo-5-(trifluoromethyl)aniline【3-Amino-4-iodobenzotrifluoride】
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CAS No:
Characteristics
26
2.8
colorless to light yellow liquid
1.9±0.1 g/cm3
102-114°C
104.1±27.3 °C
1.571
0.0226mmHg at 25°C
Safety Information
20/21/22-36/37/38
26-36/37/39
Xi
Irritant
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
3-Amino-4-iodobenzotrifluoride Use and Manufacturing
To a solution of compound 52 (850 mg, 2.68 mmol) in HOAc- EtOH (10 mL, 1 :5, v/v) was added iron dust (750 mg, 13.43 mmol) at 23 °C. The resulting mixture was stirred at 23 °C for 3 h before it was quenched with a saturated solution of NaHC0b General procedure: 2-aminobenzenethiol (10 g, 80mmol), 3, 4-difluorobenzonitrile (11.12, 80mmol) and ferric citrate (19.59g, 80mmol) were added in DMF (50.00 mL) at 25-30 0C. The reaction mixture was heated to 110C. Reaction mixture was monitored for the synthesis of compound 3 by TLC. (2ml of reaction mixture was withdrawn and separated in ethylacetate and water. Ethyl acetate solution concentrated and crystallised in isopropyl ether to give compound 3 for characterization). After completion of reaction by TLC, powdered potassium carbonate (16.58 g, 120mmol) was added to the solution and stirred for 1 hr. The mixture was heated to 110C till completion by TLC. After completion of reaction, the mass was cooled to 25-30 C. Ethyl acetate (150 mL) and DM water (150 mL) were added. Layers separated. Organic layer washed with water (150 mL), dried over sodium sulfate and concentrated. Isopropyl ether (IPE; 150 mL) was added to the slurry, filtered, washed with IPE. Dried under vacuum at 50 C (16.84g, 94%).
Computed Properties
Molecular Weight:287.02
XLogP3:2.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Exact Mass:286.94188
Monoisotopic Mass:286.94188
Topological Polar Surface Area:26
Heavy Atom Count:12
Complexity:159
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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