5-Phenyl-3-isoxazolecarboxylic acid

HCID 151916

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Grundinformationen

CAS: 14441-90-8
Standard-SMILES: O=C(O)c1cc(-c2ccccc2)on1
InChIKey: XJYOBHXWBRKOQO-UHFFFAOYSA-N
Summenformel: C10H7NO3
Durchschnittliche Molmasse: 189,17 g/mol
Monoisotopische Masse: 189,04259308

Überblick

RN given refers to parent cpd

Namen und Bezeichner

Bevorzugter Name: 5-Phenyl-3-isoxazolecarboxylic acid
IUPAC: 5-phenyl-1,2-oxazole-3-carboxylic acid
Englischer Name: 5-Phenylisoxazole-3-carboxylic acid
Summenformel: C10H7NO3
Molmasse: 189.17

Namen und Synonyme

14441-90-85-Phenyl-3-isoxazolecarboxylic acidDTXSID30162701RefChem:103388DTXCID70851925-Phenylisoxazole-3-carboxylic acid5-Phenyl-isoxazole-3-carboxylic acid5-phenyl-1,2-oxazole-3-carboxylic acid3-Isoxazolecarboxylic acid, 5-phenyl-MFCD00464221CHEMBL1353492F1984-0179

Weitere Namen anzeigen

AIDS343235AIDS-343235AKOS B019304AKOS PAO-1380CHEMBRDG-BB 4401205ART-CHEM-BB B019304SALOR-INT L482528-1EA5-Phenylisoxazole-3-carboxylic5-phenyl-3-isoxazolecarboxylate

MLS000124058BAS 033950925-PHENYLISOXAZOLE-3-CARBOXYLICACIDSCHEMBL71299XJYOBHXWBRKOQO-UHFFFAOYSA-NHMS1692P15HMS2473C125-phenylisoxazol-3-carboxylic acid

Datenbank-Bezeichner

CAS: 14441-90-8
PubChem CID: 151916
DTXSID: DTXSID30162701
ChEMBL: CHEMBL1353492
EC Number: 625-749-6
Nikkaji: J3.152.113K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 213

Physikochemische Eigenschaften

Schmelzpunkt: 160 · 160-164 °C(lit.)
Siedepunkt: 434.7 · 434.7±33.0 °C(Predicted)
Dichte: 1.32 · 1.320
storage temp.: 2 · 2-8°C
Löslichkeit: soluble in Methanol
pka: 3.33 · 3.33±0.10(Predicted)
Aggregatzustand: Crystalline
Farbe: White
InChI: InChI=1S/C10H7NO3/c12-10(13)8-6-9(14-11-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)
InChIKey: XJYOBHXWBRKOQO-UHFFFAOYSA-N
SMILES: O1C(C2=CC=CC=C2)=CC(C(O)=O)=N1
CAS Datenbank: 14441 · 14441-90-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

Sicherheitsdaten

wgk: 2
hs_code: 2934999090
risk_code: 22-36/37/38-42/43
hazard_code: Xn,Xi
safety_code: 26-36-45
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3