2-(Trifluoroacetyl)pyrrole - CAS 2557-70-2

Catalog:	BB018959
Product Name:	2-(Trifluoroacetyl)pyrrole
CAS:	2557-70-2
Synonyms:	2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethanone

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Computed Properties

IUPAC Name:	2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethanone
Description:	2-(Trifluoroacetyl)pyrrole (CAS# 2557-70-2) is a useful research chemical.
Molecular Weight:	163.10
Molecular Formula:	C6H4F3NO
Canonical SMILES:	C1=CNC(=C1)C(=O)C(F)(F)F
InChI:	InChI=1S/C6H4F3NO/c7-6(8,9)5(11)4-2-1-3-10-4/h1-3,10H
InChI Key:	UMVVPYXSJKIFST-UHFFFAOYSA-N
Boiling Point:	193.9 °C at 760 mmHg
Density:	1.409 g/cm³
Appearance:	White crystals or crystalline powder and/or chunks
MDL:	MFCD00141809
LogP:	1.75970

Publication Number	Title	Priority Date
US-2020197423-A1	Quinone-methide precursors with bodipy chromophore, method of preparation, biological activity and application in fluorescent labelling	20160516
WO-2017199056-A1	Quinone-methide precursors with bodipy chromophore, method of preparation, biological activity and application in fluorescent labelling	20160516
US-2011201603-A1	Novel Acylaminobenzamide Derivatives	20080808
US-2011184188-A1	Insecticidal Benzenedicarboxamide Derivative	20080731
WO-2008009815-A2	Method for preparing aromatic sulfonates	20060717

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[2411819-11-7]
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[1290536-79-6]
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	166
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	163.02449824
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	163.02449824
Rotatable Bond Count:	1
Topological Polar Surface Area:	32.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2