3,5-Dimethylisoxazole-4-boronic acid

HCID 2734346CAS 16114-47-9

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Grundinformationen

Standard-SMILES: Cc1noc(C)c1B(O)O
InChIKey: DIIFZCPZIRQDIJ-UHFFFAOYSA-N
Summenformel: C5H8BNO3
Durchschnittliche Molmasse: 140,94 g/mol
Monoisotopische Masse: 141,05972352

Namen und Bezeichner

Bevorzugter Name: 3,5-Dimethylisoxazole-4-boronic acid
IUPAC: (3,5-dimethyl-1,2-oxazol-4-yl)boronic acid
Englischer Name: 3,5-Dimethylisoxazole-4-boronic acid
Summenformel: C5H8BNO3
Molmasse: 140.93

Namen und Synonyme

3,5-Dimethylisoxazole-4-boronic acid16114-47-9DTXSID20370237RefChem:271963DTXCID10321273672-304-7(3,5-dimethylisoxazol-4-yl)boronic acid(3,5-dimethyl-1,2-oxazol-4-yl)boronic Acid(dimethyl-1,2-oxazol-4-yl)boronic acidMFCD02677945C5H8BNO33,5-dimethyl-4-isoxazolylboronic acid

Weitere Namen anzeigen

AKOS BRN-0206TIMTEC-BB SBB004160CHEMBRDG-BB 3200973DiMethylisoxazole-4-boronic zcid3,5-Dimethylisoxazole-4-boronicaci3,5-DIMETHYISOXAZOLE-4-BORONIC ACID

Boronic acid, B-(3,5-dimethyl-4-isoxazolyl)-3,5-DIMETHYLISOXAZOL-4-YL-4-BORONIC ACID(3,5-Dimethyl-4-isoxazolyl)-boronic acidBoronic acid, (3,5-dimethyl-4-isoxazolyl)-3,5-Dimethylisoxazole-4-boronicacid3,5-dimethylisoxazol-4-boronic acid3,5-dimethyl-4-isoxazoleboronic acid3,5-dimethyl-isoxazol-4-boronic acid

Datenbank-Bezeichner

CAS: 16114-47-9
PubChem CID: 2734346
DTXSID: DTXSID20370237
EC Number: 672-304-7
Nikkaji: J2.530.978B

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 66,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 121

Physikochemische Eigenschaften

Schmelzpunkt: 108 · 108-113 °C
Siedepunkt: 334 · 334.0±52.0 °C(Predicted)
Dichte: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: powder or crystals
pka: 6.46 · 6.46±0.58(Predicted)
InChI: 1S/C5H8BNO3/c1-3-5(6(8)9)4(2)10-7-3/h8-9H,1-2H3
InChIKey: DIIFZCPZIRQDIJ-UHFFFAOYSA-N
SMILES: Cc1noc(C)c1B(O)O
CAS Datenbank: 16114 · 16114-47-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.