3-Phenylisoxazole-5-carboxylic Acid
Grundinformationen
- CAS
14442-12-7- Standard-SMILES
O=C(O)c1cc(-c2ccccc2)no1- InChIKey
YGTFDJRCCBKLDM-UHFFFAOYSA-N- Summenformel
- C10H7NO3
- Durchschnittliche Molmasse
- 189,17 g/mol
- Monoisotopische Masse
- 189,04259308
Namen und Bezeichner
- Bevorzugter Name
- 3-Phenylisoxazole-5-carboxylic Acid
- IUPAC
- 3-phenyl-1,2-oxazole-5-carboxylic acid
- Englischer Name
- 3-Phenyl-5-isoxazolecarboxylic acid
- Summenformel
- C10H7NO3
- Molmasse
- 189.17
Namen und Synonyme
3-phenylisoxazole-5-carboxylic acid14442-12-7DTXSID00353245RefChem:281807DTXCID50304308681-064-23-phenyl-1,2-oxazole-5-carboxylic acid3-Phenyl-5-isoxazolecarboxylic acid5-isoxazolecarboxylic acid, 3-phenyl-MFCD019360103-Phenyl-isoxazole-5-carboxylic acid5-Carboxy-3-phenylisoxazole
Weitere Namen anzeigen
AKOS B028629TIMTEC-BB SBB007338ART-CHEM-BB B0286293-phenyl-5-isoxazolecarboxylate3-Phenylisoxazole-5-carboxylicacid97%
3-Phenylisoxazole-5-carboxylicacidVTWSCHEMBL2123823-phenylisoxazole-5-carboxylicAKOS BC-1271orb3022748CHEMBL4089780SCHEMBL15904105
Datenbank-Bezeichner
- CAS
14442-12-7- PubChem CID
- 737474
- DTXSID
DTXSID00353245- ChEMBL
CHEMBL4089780- EC Number
- 681-064-2
- Nikkaji
- J2.843.923G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,9
- Polarare Oberfläche (TPSA)
- 63,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 213
Physikochemische Eigenschaften
- Schmelzpunkt
- 159 · 159-163 °C(lit.)
- Siedepunkt
- 200 °C · 200°C
- Dichte
- 1.32 · 1.320±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- soluble in Methanol
- Aggregatzustand
- powder to crystal
- pka
- 2.23 · 2.23±0.10(Predicted)
- Farbe
- White to Yellow to Green
- InChI
- 1S/C10H7NO3/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)
- InChIKey
- YGTFDJRCCBKLDM-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cc(no1)-c2ccccc2
- CAS Datenbank
- 14442 · 14442-12-7(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2934999090
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
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