3-Methyloxetane-3-carboxylic acid - CAS 28562-68-7

Catalog:	BB019882
Product Name:	3-Methyloxetane-3-carboxylic acid
CAS:	28562-68-7
Synonyms:	3-methyloxetane-3-carboxylic acid

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Computed Properties

IUPAC Name:	3-methyloxetane-3-carboxylic acid
Description:	3-Methyloxetane-3-carboxylic acid (CAS# 28562-68-7) is a useful research chemical.
Molecular Weight:	116.12
Molecular Formula:	C5H8O3
Canonical SMILES:	CC1(COC1)C(=O)O
InChI:	InChI=1S/C5H8O3/c1-5(4(6)7)2-8-3-5/h2-3H2,1H3,(H,6,7)
InChI Key:	PMPZEEUNGQSAIQ-UHFFFAOYSA-N
Boiling Point:	223.5 °C at 760 mmHg
Purity:	96 %
Density:	1.252 g/cm³
Appearance:	White to yellow powder
MDL:	MFCD09842435
LogP:	0.10750

Publication Number	Title	Priority Date
EP-3848356-A1	Aryl-n-aryl derivatives for treating a rna virus infection	20200107
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WO-2021020363-A1	Heterocyclic compound	20190729

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Related Functional Groups

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GHS Hazard Statement:	H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	115
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	116.047344113
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	116.047344113
Rotatable Bond Count:	1
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3