5-Methylisoxazole-3-carboxaldehyde - CAS 62254-74-4

Name: 5-Methylisoxazole-3-carboxaldehyde
Brand: BOC Sciences
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Catalog:	BB031487
Product Name:	5-Methylisoxazole-3-carboxaldehyde
CAS:	62254-74-4
Synonyms:	5-methyl-1,2-oxazole-3-carbaldehyde

Technical Data

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Patents

Computed Properties

IUPAC Name:	5-methyl-1,2-oxazole-3-carbaldehyde
Description:	5-Methylisoxazole-3-carboxaldehyde (CAS# 62254-74-4) is a useful research chemical.
Molecular Weight:	111.10
Molecular Formula:	C5H5NO2
Canonical SMILES:	CC1=CC(=NO1)C=O
InChI:	InChI=1S/C5H5NO2/c1-4-2-5(3-7)6-8-4/h2-3H,1H3
InChI Key:	OCOCVXUEFWNRJU-UHFFFAOYSA-N
Boiling Point:	222.918 °C at 760 mmHg
Melting Point:	31-33 °C
Purity:	95 %
Density:	1.19 g/cm³
MDL:	MFCD06797459
LogP:	0.79550

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[55441-25-3]C8H7N3O
1-(2-Cyanophenyl)urea
[1006443-01-1]C9H6N4O4
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]C9H11BrOS
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[956439-56-8]C6H5N3O6
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid

GHS Hazard Statement:	H228 (100%): Flammable solid [Danger Flammable solids]
Precautionary Statement:	P210, P240, P241, P264, P270, P280, P301+P312, P330, P370+P378, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
EP-3816152-A1	Specific materials used for the detection of at least one alkaline element	20191029
US-2021122837-A1	Specific materials that can be used for the detection of at least one alkaline element	20191029
WO-2020106636-A1	C11-cyclic substituted 13-membered macrolides and uses thereof	20181119
EP-3883945-A1	C11-cyclic substituted 13-membered macrolides and uses thereof	20181119
WO-2019238633-A1	New isoxazolyl ether derivatives as gaba a alpha5 pam	20180613

Complexity:	94.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	111.032028402
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	111.032028402
Rotatable Bond Count:	1
Topological Polar Surface Area:	43.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3