CAS 1736-20-5 3-(2-Fluoro-phenyl)-5-methyl-isoxazole-4-carboxylic acid (HCID 6484101)

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Basic information

CAS: 1736-20-5
Standard SMILES: Cc1onc(-c2ccccc2F)c1C(=O)O
InChIKey: ZSDKQOQGZGDHNC-UHFFFAOYSA-N
Molecular formula: C11H8FNO3
Average molar mass: 221.18 g/mol
Monoisotopic mass: 221.04882134

Names & identifiers

Preferred name: 3-(2-Fluoro-phenyl)-5-methyl-isoxazole-4-carboxylic acid
IUPAC: 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
English name: 3-(2-FLUORO-PHENYL)-5-METHYL-ISOXAZOLE-4-CARBOXYLIC ACID
Molecular formula: C11H8FNO3
Molecular weight: 221.18

Names & synonyms

1736-20-53-(2-fluorophenyl)-5-methylisoxazole-4-carboxylic acid3-(2-Fluoro-phenyl)-5-methyl-isoxazole-4-carboxylic acid3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acidMFCD071863823-(2-Fluorophenyl)-5-methyl-isoxazole-4-carboxylic acid4-Isoxazolecarboxylic acid, 3-(2-fluorophenyl)-5-methyl-SCHEMBL3826089SCHEMBL30395326DTXSID00424363ZSDKQOQGZGDHNC-UHFFFAOYSA-NALBB-019933

Show more names

ST5289332BAS 10140988ASINEX-REAG BAS 10140988

AKOS000264900SY079465DB-085982CS-0214852ST50289332EN300-1992264-Carboxy-5-methyl-3-(2-fluorophenyl)isoxazole3-(2-fluorophenyl)-5-methylisoxazole-4-carboxylicacid

Database identifiers

CAS: 1736-20-5
PubChem CID: 6484101
DTXSID: DTXSID00424363

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 274

Physicochemical properties

Boiling point: 355.8 · 355.8±37.0 °C(Predicted)
Density: 1.35 · 1.350±0.06 g/cm3(Predicted)
pka: 2.08 · 2.08±0.25(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Codes: Xi
HazardClass: IRRITANT