2-(Trichloroacetyl)pyrrole - CAS 35302-72-8

Catalog:	BB022601
Product Name:	2-(Trichloroacetyl)pyrrole
CAS:	35302-72-8
Synonyms:	2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone

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Computed Properties

IUPAC Name:	2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone
Description:	2-(Trichloroacetyl)pyrrole (CAS# 35302-72-8) is a building block used for the synthesis of more complex pharmaceutical compounds, such as Oroidin, Hymenidin and Clathrodin.
Molecular Weight:	212.46
Molecular Formula:	C6H4Cl3NO
Canonical SMILES:	C1=CNC(=C1)C(=O)C(Cl)(Cl)Cl
InChI:	InChI=1S/C6H4Cl3NO/c7-6(8,9)5(11)4-2-1-3-10-4/h1-3,10H
InChI Key:	BBFDGMDENAEMKF-UHFFFAOYSA-N
Boiling Point:	285.3 ℃ at 760 mmHg
Density:	1.591 g/cm³
MDL:	MFCD00128757
LogP:	2.56760

Publication Number	Title	Priority Date
CN-112174890-A	Ketone-substituted heterocyclic compounds and their anesthetic action	20201009
WO-2021158481-A1	Substituted 1,1'-biphenyl compounds and methods using same	20200203
WO-2021068943-A1	Substituted nitrogen heterocyclic compound and anesthetic effect thereof	20191011
WO-2020176863-A1	Thiazole derivatives as protein secretion inhibitors	20190228
WO-2020104558-A1	Heterocyclic compounds and medical use thereof	20181120

PMID	Publication Date	Title	Journal
21754049	20110401	rac-Dimethyl 2-(1H-pyrrole-2-carboxamido)-butane-dioate	Acta crystallographica. Section E, Structure reports online
21580449	20100227	3-Methyl-1H-pyrrolo[2,1-c][1,4]oxazin-1-one	Acta crystallographica. Section E, Structure reports online
19901994	20091110	Potent new small-molecule inhibitor of botulinum neurotoxin serotype A endopeptidase developed by synthesis-based computer-aided molecular design	PloS one
19445491	20090618	Biomimetically inspired short access to the 2-aminoimidazole-fused tetracyclic core of (+/-)-dibromoagelaspongin	Organic letters
21201083	20080906	Methyl (1H-pyrrol-2-ylcarbonyl-amino)acetate	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[87-88-7]
Chloranilic acid
[17746-05-3]
Undecanoyl chloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[1018168-48-3]
2-[(5-Methyl-1,2-oxazol-3-yl)methoxy]acetic acid

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[68471-57-8]
N-Benzyloxycarbonyl-2,3-dihydropyrrole
[2051-97-0]
N-Benzylpyrrole
[117657-37-1]
N-Boc-2-bromopyrrole
[134272-63-2]
N-Boc-2-maleimidoethylamine
[22106-33-8]
4-(1H-Pyrrol-1-yl)benzoic acid

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GHS Hazard Statement:	H314 (14.89%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P261, P264, P271, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	166
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	210.935847
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	210.935847
Rotatable Bond Count:	1
Topological Polar Surface Area:	32.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8