2-Acetyl-1-ethylpyrrole - CAS 39741-41-8

Catalog:	BB024116
Product Name:	2-Acetyl-1-ethylpyrrole
CAS:	39741-41-8
Synonyms:	1-(1-ethyl-2-pyrrolyl)ethanone; 1-(1-ethylpyrrol-2-yl)ethanone

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Computed Properties

IUPAC Name:	1-(1-ethylpyrrol-2-yl)ethanone
Description:	2-Acetyl-1-ethylpyrrole (CAS# 39741-41-8) is a useful research chemical.
Molecular Weight:	137.18
Molecular Formula:	C8H11NO
Canonical SMILES:	CCN1C=CC=C1C(=O)C
InChI:	InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3
InChI Key:	HQADRFRTIALOCB-UHFFFAOYSA-N
Boiling Point:	219.2 °C
Density:	0.98 g/cm³
Solubility:	3716 mg/L at 25 °C (est)
Appearance:	Liquid
MDL:	MFCD00191234
LogP:	1.71060

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Related Functional Groups

Carbonyl Compounds

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[55441-25-3]
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[70912-52-6]
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[957292-12-5]
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[2168559-63-3]
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P280, P302+P352, P321, P332+P313, and P362
Signal Word:	Warning

Complexity:	133
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	137.084063974
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	137.084063974
Rotatable Bond Count:	2
Topological Polar Surface Area:	22 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1