3-Oxobutanenitrile
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3-Oxobutanenitrile
structure -
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CAS No:
2469-99-0
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Formula:
C4H5NO
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Chemical Name:
3-Oxobutanenitrile
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Synonyms:
Butanenitrile,3-oxo-;Acetoacetonitrile;3-Oxobutanenitrile;Cyanoacetone;Acetylacetonitrile;3-Oxobutyronitrile;α-Cyanoacetone
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CAS No:
Characteristics
40.9
-0.2
1.0±0.1 g/cm3
92-94 °C @ Press: 10 Torr
28.5±19.8 °C
1.398
Slightly soluble in water.
Safety Information
Ⅲ
3276
6.1
P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, P501
H302
|Warning|H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, 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.
3-Oxobutanenitrile Use and Manufacturing
Step B: 5-Methyl-2-phenyl-2H-pyrazol-3-ylamine Into a 1000-mL 3-necked round bottom flask, was placed a solution of 3-oxobutanenitrile (23 g, 277.11 mmol, 1.00 equiv) in ethanol (400 mL), 1-phenylhydrazine (30 g, 277.78 mmol, 1.00 equiv). The resulting solution was heated to reflux overnight in an oil bath. The resulting mixture was then concentrated under vacuum. The residue was applied onto a silica gel column with ethyl acetate/petroleum ether (1:10-1:5) to yield 3-methyl-1-phenyl-1H-pyrazol-5-amine as a yellow solid.General procedure: In a 250 mL RBF, 3-aminobut-2-enenitrile (2.0 g, 0.24 mole) was added to a stirred solution of cyclohexyl hydrazine hydrochloride (4.0 g, 0.026 mole) and acetic acid (0.1 mL) in ethanol (60 mL). The reaction was refluxed for 6 h. Crude was evaporated and loaded on column to elute out product at 40% ethyl acetate in hexane. (1.74 g, 40%)
Computed Properties
Molecular Weight:83.09
XLogP3:-0.2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:83.037113783
Monoisotopic Mass:83.037113783
Topological Polar Surface Area:40.9
Heavy Atom Count:6
Complexity:97.4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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