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3-Chloro-6-fluorobenzo[b]thiophene-2-carboxylic acid

3-Chloro-6-fluorobenzo[b]thiophene-2-carboxylic acid - CAS 34576-92-6

Catalog:	BB022186
Product Name:	3-Chloro-6-fluorobenzo[b]thiophene-2-carboxylic acid
CAS:	34576-92-6
Synonyms:	3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid
Description:	3-Chloro-6-fluorobenzo[b]thiophene-2-carboxylic acid (CAS# 34576-92-6) is a useful research chemical.
Molecular Weight:	230.64
Molecular Formula:	C9H4ClFO2S
Canonical SMILES:	C1=CC2=C(C=C1F)SC(=C2Cl)C(=O)O
InChI:	InChI=1S/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)
InChI Key:	HSRSWUJIPYUCSE-UHFFFAOYSA-N
Boiling Point:	398.2 °C at 760 mmHg
Purity:	97+ % (HPLC)
MDL:	MFCD00228531
LogP:	3.39200

Publication Number	Title	Priority Date
US-2021024536-A1	Bckdk inhibitors	20190628
US-2021087204-A1	Bckdk inhibitors	20190628
WO-2020261205-A1	Thieno[3,2-b]thiophene-2-carboxylic acid compounds having bckdk inhibiting activity	20190628
US-11059833-B2	BCKDK inhibitors	20190628
WO-2019246102-A1	Compositions and methods for treating nafld/nash and related disease phenotypes	20180618

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GHS Hazard Statement:	H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P280, P305+P351+P338, and P337+P313
Signal Word:	Warning

Complexity:	251
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	229.9604564
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	229.9604564
Rotatable Bond Count:	1
Topological Polar Surface Area:	65.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5