Ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate

HCID 13035537

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Basic information

CAS: 81282-12-4
Standard SMILES: CCOC(=O)c1cc(-c2ccc(Cl)cc2)on1
InChIKey: CJQWCZKLLDAKCX-UHFFFAOYSA-N
Molecular formula: C12H10ClNO3
Average molar mass: 251.66 g/mol
Monoisotopic mass: 251.03492086

Names & identifiers

Preferred name: Ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
IUPAC: ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
English name: Ethyl 5-(4-chlorophenyl)isoxazole-3-carboxylate
Molecular formula: C12H10ClNO3
Molecular weight: 251.67

Names & synonyms

81282-12-4ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylateDTXSID00515967RefChem:344160DTXCID10466774Ethyl 5-(4-chlorophenyl)isoxazole-3-carboxylateMFCD08446403SCHEMBL1686347Ethyl 5-(4-chlorophenyl);isoxazole-3-carboxylateAKOS0160035965-(4-Chloro-phenyl)-isoxazole-3-carboxylic acid ethyl esterEthyl-5-(4-chlorophenyl)-3-isoxazolecarboxylate

Show more names

3-(4-Chloro-phenyl)-isoxazole-5-carboxylic acid ethylester3-Isoxazolecarboxylic acid, 5-(4-chlorophenyl)-, ethyl ester

Ethyl 5-(4-chlorophenyl)isoxazole-3-carboxylate, AldrichCPRA864575ETHYL5-(4-CHLOROPHENYL)ISOXAZOLE-3-CARBOXYLATE5-(4-Chloro-phenyl)-isoxazole-3-carboxylic acid ethylesterCS-10404SY268036DB-013539G67003

Database identifiers

CAS: 81282-12-4
PubChem CID: 13035537
DTXSID: DTXSID00515967

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 266

Physicochemical properties

Melting point: 127 · 127-128 °C(Solv: ethanol (64-17-5))
Boiling point: 405.4 · 405.4±35.0 °C(Predicted)
Density: 1.276 · 1.276±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -6.61 · -6.61±0.38(Predicted)
form: solid
InChI: 1S/C12H10ClNO3/c1-2-16-12(15)10-7-11(17-14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
InChIKey: CJQWCZKLLDAKCX-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cc(on1)-c2ccc(Cl)cc2
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 26 · 26
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2