4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

HCID 2734624CAS 269409-70-3

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Grundinformationen

Standard-SMILES: CC1(C)OB(c2ccc(O)cc2)OC1(C)C
InChIKey: BICZJRAGTCRORZ-UHFFFAOYSA-N
Summenformel: C12H17BO3
Durchschnittliche Molmasse: 220,07 g/mol
Monoisotopische Masse: 220,1270748

Namen und Bezeichner

Bevorzugter Name: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
IUPAC: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
Englischer Name: 4-Hydroxyphenylboronic acid pinacol ester
Summenformel: C12H17BO3
Molmasse: 220.07

Namen und Synonyme

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenolRefChem:513468627-688-0269409-70-34-Hydroxyphenylboronic acid pinacol esterMFCD020937564-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol(4-HYDROXYPHENYL)BORONIC ACID PINACOL ESTER2-(4-Hydroxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane4-hydroxyphenylboronic acid, pinacol esterPHENOL, 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-CS-W002879

Weitere Namen anzeigen

4-HYDROXYBENZENEBORONIC ACID4-(4,4,5,5-Tetramethyl-1,3,2-D4-HYDROXYPHENYLBORONIC ACID PINACOLATE4-Hydroxyphenylboronic acid picol esterHydroxyphenylboronic acid pinacol ester4-Hydroxphenylboronil acid pinaacolaster4-HYDROXYBENZENEBORONIC ACID, PINACOL ESTER

T19544-Hydroxyphenylboronic acid pinacol cyclic ester4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2yl)phenol4-(4,4,5,5,-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-phenolFT-0644217SCHEMBL102562orb2940411

Datenbank-Bezeichner

CAS: 269409-70-3
PubChem CID: 2734624
DTXSID: DTXSID70370404
UNII: S6BC78LC96
EC Number: 627-688-0
Nikkaji: J2.278.414E

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 38,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 16
Formalladung: 0
Komplexität: 241

Physikochemische Eigenschaften

Schmelzpunkt: 113 · 113-117 °C (lit.)
Siedepunkt: 333.8 · 333.8±25.0 °C(Predicted)
Dichte: 1.08 · 1.08±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Acetonitrile, DMSO, Methanol
pka: 9.61 · 9.61±0.30(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Yellow to light brown
Wasserlöslichkeit: Insoluble
InChI: InChI=1S/C12H17BO3/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h5-8,14H,1-4H3
InChIKey: BICZJRAGTCRORZ-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(B2OC(C)(C)C(C)(C)O2)C=C1
CAS Datenbank: 269409 · 269409-70-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 3.8% (2 of 53) of reports.

Warning

H315 (94.3%): 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 53 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.