2,6-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

HCID 2734649CAS 269410-25-5

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Grundinformationen

Standard-SMILES: Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1O
InChIKey: TYCKOBOJYNRIBO-UHFFFAOYSA-N
Summenformel: C14H21BO3
Durchschnittliche Molmasse: 248,13 g/mol
Monoisotopische Masse: 248,15837493

Namen und Bezeichner

Bevorzugter Name: 2,6-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
IUPAC: 2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
Englischer Name: 2,6-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
Summenformel: C14H21BO3
Molmasse: 248.13

Namen und Synonyme

269410-25-52,6-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenolDTXSID20370419RefChem:248478DTXCID50321454671-675-2MFCD020937244-Hydroxy-3,5-dimethylphenylboronic acid pinacol ester3,5-Dimethy-4-hydroxyphenylboronic acid pinacol ester3,5-dimethyl-4-hydroxybenzeneboronic acid, pinacol esterAB10819PS-9710

Weitere Namen anzeigen

2,6-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-3,5-DIMETHYL-4-HYDROXYPHENYLBORONIC ACID PINACOL ESTER4-HYDROXY-3,5-DIMETHYLPHENYLBORONIC ACID, PINACOL ESTER4-Hydroxy-3,5-dimethylphenylboronic acid pinacol ester 97%4-HYDROXY-3,5-DIMETHYL-4-PHENYLBORONIC ACID, PINACOL ESTER4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2,6-XYLENOL4-HYDROXY-3,5-DIMETHYLPHENYLBORONIC ACID, PINACOL CYCLIC ESTER

2,6-dimethylphenol-4-boronic acid pinacol esterSCHEMBL1775712-(4-Hydroxy-3,5-dimethylphen2,6-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol3,5-DIMETHYL-4-HYDROXYPHENYLBORONIC ACID, PINACOL ESTERUKA410252,6-dimethyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenolAKOS015894338

Datenbank-Bezeichner

CAS: 269410-25-5
PubChem CID: 2734649
DTXSID: DTXSID20370419
EC Number: 671-675-2

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 38,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 18
Formalladung: 0
Komplexität: 288

Physikochemische Eigenschaften

Schmelzpunkt: 100 · 100-105 °C (lit.)
Siedepunkt: 367.3 · 367.3±42.0 °C(Predicted)
Dichte: 1.06 · 1.06±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Wasserlöslichkeit: Insoluble in water
pka: 10.36 · 10.36±0.40(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to beige
InChI: 1S/C14H21BO3/c1-9-7-11(8-10(2)12(9)16)15-17-13(3,4)14(5,6)18-15/h7-8,16H,1-6H3
InChIKey: TYCKOBOJYNRIBO-UHFFFAOYSA-N
SMILES: Cc1cc(cc(C)c1O)B2OC(C)(C)C(C)(C)O2
CAS Datenbank: 269410 · 269410-25-5(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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.