5-Methoxyfuran-2-carboxylic Acid - CAS 94084-62-5

Catalog:	BB041182
Product Name:	5-Methoxyfuran-2-carboxylic Acid
CAS:	94084-62-5
Synonyms:	5-methoxy-2-furancarboxylic acid; 5-methoxyfuran-2-carboxylic acid

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Computed Properties

IUPAC Name:	5-methoxyfuran-2-carboxylic acid
Description:	5-Methoxyfuran-2-carboxylic Acid (CAS# 94084-62-5) is a useful research chemical.
Molecular Weight:	142.11
Molecular Formula:	C6H6O4
Canonical SMILES:	COC1=CC=C(O1)C(=O)O
InChI:	InChI=1S/C6H6O4/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H,7,8)
InChI Key:	YKFIGGAALSZSJV-UHFFFAOYSA-N
Boiling Point:	268.2 °C at 760 mmHg
Density:	1.306 g/cm³
LogP:	0.98640

Publication Number	Title	Priority Date
US-2021289794-A1	Compositions and related methods for agriculture	20180725
US-2019033185-A1	High Throughput Methods for Screening Chemical Reactions Using Reagent-Coated Bulking Agents	20170731
US-2018187224-A1	Processes for the formation of furandicarboxylic acid (fdca) via a multistep biocatalytic oxidation reaction of 5-hydroxymethylfurfural (hmf)	20150615
EP-3253743-B1	Synthetic process for preparing 2-furoic acid derivatives	20150205
US-9975867-B2	Synthetic process for preparing 2-furoic acid derivatives	20150205

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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

Complexity:	134
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	142.02660867
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	142.02660867
Rotatable Bond Count:	2
Topological Polar Surface Area:	59.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2