Benzofuran-4-carboxylic Acid - CAS 166599-84-4

Name: Benzofuran-4-carboxylic Acid
Brand: BOC Sciences
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Catalog:	BB012297
Product Name:	Benzofuran-4-carboxylic Acid
CAS:	166599-84-4
Synonyms:	4-benzofurancarboxylic acid; 1-benzofuran-4-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	1-benzofuran-4-carboxylic acid
Description:	Benzofuran-4-carboxylic Acid (CAS# 166599-84-4) is a benzofuran derivative used in the preparation of dual orexin 1 and orexin 2 receptor antagonist which are useful for the treatment of sleep disorders.
Molecular Weight:	162.14
Molecular Formula:	C9H6O3
Canonical SMILES:	C1=CC(=C2C=COC2=C1)C(=O)O
InChI:	InChI=1S/C9H6O3/c10-9(11)7-2-1-3-8-6(7)4-5-12-8/h1-5H,(H,10,11)
InChI Key:	WFAPIZKLEVLUMX-UHFFFAOYSA-N
Boiling Point:	325.559 °C at 760 mmHg
Density:	1.364 g/cm³
LogP:	2.13100

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[17746-05-3]C11H21ClO
Undecanoyl chloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[927676-51-5]C10H6BrNO3
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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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 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9