3,4,5-Trichlorothiophene-2-carboxylic Acid - CAS 26020-48-4

Catalog:	BB019104
Product Name:	3,4,5-Trichlorothiophene-2-carboxylic Acid
CAS:	26020-48-4
Synonyms:	3,4,5-trichloro-2-thiophenecarboxylic acid; 3,4,5-trichlorothiophene-2-carboxylic acid

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Computed Properties

IUPAC Name:	3,4,5-trichlorothiophene-2-carboxylic acid
Description:	3,4,5-Trichlorothiophene-2-carboxylic Acid (CAS# 26020-48-4 ) is a useful research chemical.
Molecular Weight:	231.48
Molecular Formula:	C5HCl3O2S
Canonical SMILES:	C1(=C(SC(=C1Cl)Cl)C(=O)O)Cl
InChI:	InChI=1S/C5HCl3O2S/c6-1-2(7)4(8)11-3(1)5(9)10/h(H,9,10)
InChI Key:	FVFYTPFJDMYLJS-UHFFFAOYSA-N
Boiling Point:	335.6 °C at 760 mmHg
Density:	1.818 g/cm³
MDL:	MFCD00092429
LogP:	3.40650

Publication Number	Title	Priority Date
WO-2021122976-A1	Substituted thiophene carboxamides and derivatives thereof	20191220
TW-202005531-A	Substituted thiophenecarboxamides and analogues	20180705
WO-2020007904-A1	Substituted thiophenecarboxamides and analogues as antibacterials agents	20180705
AU-2019297401-A1	Substituted thiophenecarboxamides and analogues as antibacterials agents	20180705
BR-112020026929-A2	REPLACED THIOPHENOCARBOXAMIDES AND ANALOGS AS ANTIBACTERIAL AGENTS	20180705

PMID	Publication Date	Title	Journal
17784956	20070904	Development of potential manufacturing routes for substituted thiophenes--preparation of halogenated 2-thiophenecarboxylic acid derivatives as building blocks for a new family of 2,6-dihaloaryl 1,2,4-triazole insecticides	Beilstein journal of organic chemistry

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GHS Hazard Statement:	H302 (90.48%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	177
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	229.876284
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	229.876284
Rotatable Bond Count:	1
Topological Polar Surface Area:	65.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7