CAS 190903-71-0 (2,2-Difluoro-1,3-dioxaindan-5-yl)boronic acid (HCID 17750030)

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Grundinformationen

CAS: 190903-71-0
Standard-SMILES: OB(O)c1ccc2c(c1)OC(F)(F)O2
InChIKey: OTTIPUIRDXSIBG-UHFFFAOYSA-N
Summenformel: C7H5BF2O4
Durchschnittliche Molmasse: 201,92 g/mol
Monoisotopische Masse: 202,02489548

Namen und Bezeichner

Bevorzugter Name: (2,2-Difluoro-1,3-dioxaindan-5-yl)boronic acid
IUPAC: (2,2-difluoro-1,3-benzodioxol-5-yl)boronic acid
Englischer Name: 2,2-Difluoro-benzo[1,3]dioxole-5-boronic acid
Summenformel: C7H5BF2O4
Molmasse: 201.92

Namen und Synonyme

(2,2-Difluoro-1,3-dioxaindan-5-yl)boronic acidRefChem:394356606-223-5190903-71-02,2-DIFLUORO-BENZO[1,3]DIOXOLE-5-BORONIC ACID(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)boronic acid(2,2-difluoro-2H-1,3-benzodioxol-5-yl)boronic acid(2,2-difluoro-1,3-benzodioxol-5-yl)boronic acid2,2-Difluoro-1,3-benzodioxole-5-boronic acidMFCD087062362,2-difluorobenzo[d][1,3]dioxol-5-ylboronic acidBoronic acid, (2,2-difluoro-1,3-benzodioxol-5-yl)-

Weitere Namen anzeigen

2,2-Difluoro-benzo[1,3]dioxole-5-boronic2,2-difluoro-1,3-benzodioxol-5-yl boronic acidBoronic acid,B-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-Difluoro-1,3-benzodioxole-5-boronic acid - [D7649](2,2-Difluorobenzo[D][1,3]dioxacyclopenten-5-yl)boronic acid(2,2-difluoro-2H-1,3-benzodioxol-5-yl)boronic acid(contains varying amounts of Anhydride)

Boronic acid, B-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-Difluoro-1,3-benzodioxol-5-ylboronic acid2.2-difluoro-1,3-benzodioxol-5-ylboronic acid2,2-DifluSCHEMBL200679DTXSID50590183ALBB-028881AKOS005146030

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 58,9 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 226

Physikochemische Eigenschaften

Siedepunkt: 288 · 288.0±50.0 °C(Predicted)
Dichte: 1.58 · 1.58±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 8.25 · 8.25±0.40(Predicted)
Aggregatzustand: solid
InChI: InChI=1S/C7H5BF2O4/c9-7(10)13-5-2-1-4(8(11)12)3-6(5)14-7/h1-3,11-12H
InChIKey: OTTIPUIRDXSIBG-UHFFFAOYSA-N
SMILES: B(C1=CC=C2OC(F)(F)OC2=C1)(O)O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2932990090
risk_code: 36
hazard_code: Xi
safety_code: 26
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden2,2-Difluoro-benzo[1,3]dioxole-5-boronic acid is an organic boron compound that can be used as a synthetic pharmaceutical intermediate for small-molecule active inhibitors.