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

HCID 2734621CAS 180516-87-4

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Grundinformationen

Standard-SMILES: CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C
InChIKey: IYDKBQIEOBXLTP-UHFFFAOYSA-N
Summenformel: C13H17BO4
Durchschnittliche Molmasse: 248,08 g/mol
Monoisotopische Masse: 248,12198942

Namen und Bezeichner

Bevorzugter Name: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
IUPAC: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Englischer Name: 4-Carboxylphenylboronic acid pinacol ester
Summenformel: C13H17BO4
Molmasse: 248.08

Namen und Synonyme

180516-87-44-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acidDTXSID90370401RefChem:287760DTXCID70321436671-851-94-Carboxyphenylboronic acid pinacol ester4-Carboxylphenylboronic acid pinacol ester4-carboxyphenylboronic acid, pinacol esterMFCD01863710BENZOIC ACID, 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

Weitere Namen anzeigen

4-CARBOXYPHENYLBORONIC ACID PINACOLATE4-CARBOXYPHENYLBORONIC ACID PINACOL ESRER4-Carboxylphenylboronic acid pinacol ester 97%4-Carboxybenzeneboronic acid pinacol ester, 97%4-Carboxybenzeneboronic acid, pinacol ester 98%4-CARBOXYBENZENEBORONIC ACID PINACOL CYCLIC ESTER

4-carboxybenzeneboronic acid pinacol ester2-(4-Carboxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane4-carboxybenzeneboronic acid, pinacol ester4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoic acid4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoic acid4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)benzoic acid4-(4,4,5,5-tetramethyl-[1,3,2]-dioxaborolan-2-yl)-benzoic acid4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoicacid

Datenbank-Bezeichner

CAS: 180516-87-4
PubChem CID: 2734621
DTXSID: DTXSID90370401
UNII: 6G88YG5AGB
EC Number: 671-851-9
Nikkaji: J1.794.764H

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 18
Formalladung: 0
Komplexität: 316

Physikochemische Eigenschaften

Schmelzpunkt: 228 · 228-231 °C(lit.)
Siedepunkt: 379.7 · 379.7±25.0 °C(Predicted)
Dichte: 1.15 · 1.15±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 4.09 · 4.09±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White
Wasserlöslichkeit: Insoluble
InChI: InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h5-8H,1-4H3,(H,15,16)
InChIKey: IYDKBQIEOBXLTP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(B2OC(C)(C)C(C)(C)O2)C=C1
CAS Datenbank: 180516 · 180516-87-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 5 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 (20%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-36-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Carboxybenzeneboronic acid pinacol ester is used to improvement of transition metal-mediated carbon-carbon as well as carbon-heteroatom cross-coupling reactions as a labeling feature with the focus on the preparation of radio labeled compounds for molecular imaging.