Benzofuran-2-carboxylic acid - CAS 496-41-3

Catalog:	BB026760
Product Name:	Benzofuran-2-carboxylic acid
CAS:	496-41-3
Synonyms:	2-benzofurancarboxylic acid; 1-benzofuran-2-carboxylic acid

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Computed Properties

IUPAC Name:	1-benzofuran-2-carboxylic acid
Description:	Benzofuran-2-carboxylic Acid can used in agriculutral disease control.
Molecular Weight:	162.14
Molecular Formula:	C9H6O3
Canonical SMILES:	C1=CC=C2C(=C1)C=C(O2)C(=O)O
InChI:	InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
InChI Key:	OFFSPAZVIVZPHU-UHFFFAOYSA-N
Boiling Point:	310-315 °C
Purity:	98.0%
MDL:	MFCD00005848
LogP:	2.13100

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WO-2021143816-A1	Fused imide derivative, preparation method therefor and medical use thereof	20200116
WO-2021113795-A1	Compounds and methods for the treatment of cystic fibrosis	20191205

PMID	Publication Date	Title	Journal
21235241	20110224	ATP-binding site of bacterial enzymes as a target for antibacterial drug design	Journal of medicinal chemistry
20824064	20100902	Identifying regulators for EAG1 channels with a novel electrophysiology and tryptophan fluorescence based screen	PloS one
18404557	20080320	A new benzofuranic acid from the leaves of Rhus alata	Natural product research
15950225	20050601	Synthesis and structural characterization of derivatives of 2- and 3-benzo[b]furan carboxylic acids with potential cytotoxic activity	Farmaco (Societa chimica italiana : 1989)
15115392	20040506	Non-peptidic small-molecule inhibitors of the single-chain hepatitis C virus NS3 protease/NS4A cofactor complex discovered by structure-based NMR screening	Journal of medicinal chemistry

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Carbonyl Compounds

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GHS Hazard Statement:	H315 (97.87%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (97.87%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	190
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	162.031694049
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	162.031694049
Rotatable Bond Count:	1
Topological Polar Surface Area:	50.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4