4-Cyanobutyric acid
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4-Cyanobutyric acid
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CAS No:
39201-33-7
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Formula:
C5H7NO2
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Chemical Name:
4-Cyanobutyric acid
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Synonyms:
4-Cyanobutanoic acid;4-Cyanobutyric acid
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CAS No:
Safety Information
8
|Danger|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P311, P312, P321, P322, P330, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
4-Cyanobutyric acid Use and Manufacturing
Stepl : 4-Cyanobutyric acidA mixture of γ-butyrolactone (5 g, 0.058 mol) and KCN (4.1 g, 0.064 mol) was heated to 190 °C for 2 h. The resulting reaction mixture was slowly cooled to room temperature and acidified to pH ~ 3-4 using citric acid solution. EtOAc was added to the mixture and the two layers were separated after stirring for 30 minutes. The organic layer was collected and washed with water and brine, and dried over anhydrous sodium sulfate. The solvent was evaporated under reduced pressure to get the pure 4-cyanobutyric acid (2.4 g, yield 36percent) as a brown liquid.
Computed Properties
Molecular Weight:113.11
XLogP3:-0.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:113.047678466
Monoisotopic Mass:113.047678466
Topological Polar Surface Area:61.1
Heavy Atom Count:8
Complexity:122
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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