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3-ACETYLPYRROLE

3-ACETYLPYRROLE structure

CAS No:
1072-82-8
Formula:
C6H7NO
Chemical Name:
3-ACETYLPYRROLE
Synonyms:
3-ACETYLPYRROLE;BUTTPARK9757-37;3-Acetyl-1H-pyrrole;3-Acetyl-pyrrole,97%;Methyl3-pyrrolylketone;1-(1H-PYRROL-3-YL)-ETHANONE;1-(1H-PYRROL-3-YL)ETHAN-1-ONE
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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3-ACETYLPYRROLE Basic Attributes

Molecular Weight：

109.13

Exact Mass：

109.052765

BRN：

107151

EC Number：

-0

DSSTox ID：

DTXSID90372248

HScode：

2933990090

Characteristics

PSA：

32.9

XLogP3：

0.4

Density：

1.099±0.06 g/cm3(Predicted)

Melting Point：

115-117°C

Boiling Point：

220 C

Flash Point：

99.8±27.3 °C

Refractive Index：

1.531

Safety Information

hazard class code：

36/37/38-36-22

safety instructions：

26-36/37/39-36

Marks：

Xi,Xn

Hazard note：

Irritant

GHS Classification：

|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.

Drug Information

MeSH Entry Terms：

3-acetylpyrrole

3-ACETYLPYRROLE Use and Manufacturing

(2) To the above-obtained compound (1.25 g, 5 mmol) were added dioxane (5 ml) and 1 N LiOH (10 ml). The mixture was refluxed for 2 hours. After cooling, the mixture was neutralized with hydrochloric acid. Subsequently, the dioxane was evaporated under reduced pressure. The residue was extracted with ethylacetate and washed with water and dried. The solvent was evaporated. The obtained residue was crystallized from hexane to give

Computed Properties

Molecular Weight:109.13
XLogP3:0.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:109.052763847
Monoisotopic Mass:109.052763847
Topological Polar Surface Area:32.9
Heavy Atom Count:8
Complexity:101
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes