Ethyl 5-methylisoxazole-3-carboxylate

HCID 76677

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Basic information

CAS: 3209-72-1
Standard SMILES: CCOC(=O)c1cc(C)on1
InChIKey: OCCIGHIQVMLYBZ-UHFFFAOYSA-N
Molecular formula: C7H9NO3
Average molar mass: 155.15 g/mol
Monoisotopic mass: 155.05824315

Names & identifiers

Preferred name: Ethyl 5-methylisoxazole-3-carboxylate
IUPAC: ethyl 5-methyl-1,2-oxazole-3-carboxylate
English name: ETHYL 5-METHYLISOXAZOLE-3-CARBOXYLATE
Molecular formula: C7H9NO3
Molecular weight: 155.15

Names & synonyms

Ethyl 5-methylisoxazole-3-carboxylate3209-72-1DTXSID60185887EINECS 221-720-3RefChem:138832DTXCID00108378221-720-3ethyl 5-methyl-1,2-oxazole-3-carboxylateC7H9NO3MFCD000850803-ISOXAZOLECARBOXYLIC ACID, 5-METHYL-, ETHYL ESTER5-Methyl-isoxazole-3-carboxylic acid ethyl ester

Show more names

AKOS PAO-1390VITAS-BB TBB0006453-Ethoxycarbonyl-5-methylisoxazoleethyl 5-Methyl-3-isoxazolecarboxylate5-methylisoxazole-3-carboxylate ethylEthyl 5-methylisoxazole-3-carboxylate 95%Ethyl 5-methylisoxazole-3-carboxylate ,97%Ethyl 5-methylisoxazole-3-carboxylate, 95+%

STR09384Ethyl 5-methylisoxazol-3-carboxylateEthyl5-methylisoxazole-3-carboxylateAKOS003672832AS-5027SY061617AMY21973BB 0258841

Database identifiers

CAS: 3209-72-1
PubChem CID: 76677
DTXSID: DTXSID60185887
UNII: 7BQ2R2LV8R
EC Number: 221-720-3
Nikkaji: J24.403A

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: 11
Formal charge: 0
Complexity: 149

Physicochemical properties

Melting point: 27 · 27-31 °C
Boiling point: 77 · 77-79°C 0,5mm
Density: 1.139 · 1.139
Flash point: 77 · 77-79°C/0.5mm
storage temp.: 2 · 2-8°C
form: solid
pka: -5.08 · -5.08±0.50(Predicted)
Appearance: White to off-white Solid
Water Solubility: It is insoluble in water.
InChI: InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-5(2)11-8-6/h4H,3H2,1-2H3
InChIKey: OCCIGHIQVMLYBZ-UHFFFAOYSA-N
SMILES: O1C(C)=CC(C(OCC)=O)=N1
CAS DataBase Reference: 3209 · 3209-72-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H302+H312+H332-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
hs_code: 29349990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H319-H335-H302+H312+H332-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

UsesEthyl 5-methylisoxazole-3-carboxylate, It is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuff.