1-Benzofuran-5-carboxylic Acid - CAS 90721-27-0

Catalog:	BB039933
Product Name:	1-Benzofuran-5-carboxylic Acid
CAS:	90721-27-0
Synonyms:	5-benzofurancarboxylic acid; 1-benzofuran-5-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	1-benzofuran-5-carboxylic acid
Description:	1-Benzofuran-5-carboxylic Acid (CAS# 90721-27-0) is a useful research chemical.
Molecular Weight:	162.14
Molecular Formula:	C9H6O3
Canonical SMILES:	C1=CC2=C(C=CO2)C=C1C(=O)O
InChI:	InChI=1S/C9H6O3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5H,(H,10,11)
InChI Key:	GTWXSZIQNTUNKR-UHFFFAOYSA-N
Boiling Point:	325.6 °C at 760 mmHg
Density:	1.363 g/cm³
MDL:	MFCD01006742
LogP:	2.13100

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Carbonyl Compounds

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, 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 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9