Ethyl 3,5-dimethylisoxazole-4-carboxylate

ethyl 3 · AKOS PAO-1554 · RARECHEM AL BI 0516 · 5-diMethylisoxazole-4-carboxylate · 3,5-Dimethyl-4-(ethoxycarbonyl)isoxazole · Ethyl 3,5-Dimethylsoxazole-4-carboxylate · ETHYL 3,5-DIMETHYLISOXAZOLE-4-CARBOXYLATE · ETHYL 3,5-DIMETHYL-4-ISOXAZOLECARBOXYLATE

https://huagongshe.com/en/chemical/736348

Ethyl 3,5-dimethylisoxazole-4-carboxylate molecular structure

Identifiers & Physical Properties

CAS No.	17147-42-1
Molecular formula	C8H11NO3
Average molar mass	169.18 g/mol
Monoisotopic mass	169.07389321 g/mol
SMILES	CCOC(=O)c1c(C)noc1C
InChIKey	OQRHVDXUJAQVNT-UHFFFAOYSA-N
PubChem CID	736348
DTXSID	DTXSID60353004

Chemical & Physical Properties

XLogP	1.4
Topological polar surface area	52.3
Hydrogen bond donors	0
Hydrogen bond acceptors	4
Rotatable bonds	3
Heavy atoms	12
Formal charge	0
Complexity	172
Boiling point	88°C 2mm
Density	1+-.0.06 g/cm3(Predicted)
Refractive index	1.4600 to 1.4640
Flash point	87-89°C/2mm
pKa (acidity coefficient)	-2.52±0.28(Predicted)
Physical state	clear liquid
Color	Colorless to Light yellow
InChI	1S/C8H11NO3/c1-4-11-8(10)7-5(2)9-12-6(7)3/h4H2,1-3H3
InChIKey	OQRHVDXUJAQVNT-UHFFFAOYSA-N
SMILES	O=C(OCC)C1=C(C)ON=C1C
CAS DataBase Reference	17147-42-1
UNSPSC Code	12352200
NACRES	NA.21
GHS pictogram	GHS06
Signal word	Danger
GHS hazard statements	H301
GHS precautionary statements	P301+P330+P331+P310
Safety statements (S)	24/25
Water hazard class (WGK)	WGK 3
Hazard class	IRRITANTAcute Tox. 3 Oral
Customs code	29349990
Storage class	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

Safety & Regulations

Water hazard class (WGK)	WGK 3
Customs code	29349990
Signal word	Danger
GHS pictogram	GHS06
Safety statements (S)	24/25
Hazard class	IRRITANTAcute Tox. 3 Oral
Storage class	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
GHS hazard statements	H301
GHS precautionary statements	P301+P330+P331+P310