Ethyl 3,5-dimethylisoxazole-4-carboxylate

HCID 736348CAS 17147-42-1

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)c1c(C)noc1C
InChIKey: OQRHVDXUJAQVNT-UHFFFAOYSA-N
Molecular formula: C8H11NO3
Average molar mass: 169.18 g/mol
Monoisotopic mass: 169.07389321

Names & identifiers

Preferred name: Ethyl 3,5-dimethylisoxazole-4-carboxylate
IUPAC: ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
English name: ETHYL 3,5-DIMETHYLISOXAZOLE-4-CARBOXYLATE
Molecular formula: C8H11NO3
Molecular weight: 169.18

Names & synonyms

ethyl 3,5-dimethylisoxazole-4-carboxylate17147-42-1DTXSID60353004RefChem:343064DTXCID30304068ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylateEthyl 3,5-dimethyl-4-isoxazolecarboxylateMFCD00052557Ethyl 3,5-Dimethyl-isoxazole-4-carboxylate4-ISOXAZOLECARBOXYLIC ACID, 3,5-DIMETHYL-, ETHYL ESTER3,5-dimethyl-isoxazole-4-carboxylic acid ethyl ester3,5-DIMETHYLISOXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Show more names

ethyl 3AKOS PAO-1554RARECHEM AL BI 05165-diMethylisoxazole-4-carboxylate3,5-Dimethyl-4-(ethoxycarbonyl)isoxazoleEthyl 3,5-Dimethylsoxazole-4-carboxylateEthyl 3,5-Dimethoxyisoxazole-4-carboxylate

SCHEMBL2775305OQRHVDXUJAQVNT-UHFFFAOYSA-NHMS1732J054-carbethoxy-3,5-dimethylisoxazoleALBB-0098384-carboethoxy-3,5-dimethylisoxazoleSBB020613STK349057

Database identifiers

CAS: 17147-42-1
PubChem CID: 736348
DTXSID: DTXSID60353004
Nikkaji: J266.794K

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 172

Physicochemical properties

Boiling point: 88 °C · 88°C 2mm
Density: 1 · 1+-.0.06 g/cm3(Predicted)
refractive index: 1.46 to · 1.4600 to 1.4640
Flash point: 87 · 87-89°C/2mm
pka: -2.52 · -2.52±0.28(Predicted)
form: 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 · 17147-42-1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P330+P331+P310
Safety Statements: 24 · 24/25
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 29349990 · 29349990
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

Safety data

wgk: WGK 3
hs_code: 29349990
Signal word: Danger
Symbol(GHS): GHS06
safety_code: 24/25
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P301+P330+P331+P310