4-Methoxycarbonylphenylboronic acid

HCID 2734369

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Grundinformationen

CAS: 99768-12-4
Standard-SMILES: COC(=O)c1ccc(B(O)O)cc1
InChIKey: PQCXFUXRTRESBD-UHFFFAOYSA-N
Summenformel: C8H9BO4
Durchschnittliche Molmasse: 179,97 g/mol
Monoisotopische Masse: 180,05938917

Namen und Bezeichner

Bevorzugter Name: 4-Methoxycarbonylphenylboronic acid
IUPAC: (4-methoxycarbonylphenyl)boronic acid
Englischer Name: 4-(METHOXYCARBONYL)PHENYLBORONIC ACID
Summenformel: C8H9BO4
Molmasse: 179.97

Namen und Synonyme

4-Methoxycarbonylphenylboronic acid4-(Methoxycarbonyl)phenylboronic acidRefChem:524769619-459-999768-12-4Methyl 4-boronobenzoate(4-(Methoxycarbonyl)phenyl)boronic acid(4-Methoxycarbonylphenyl)boronic acid4-(Methoxycarbonyl)benzeneboronic Acid[4-(methoxycarbonyl)phenyl]boronic acidMFCD016322034-(methoxycabonyl)phenylboronic acid

Weitere Namen anzeigen

Blueberry extract anthocyaninAKOS BRN-0122RARECHEM AH PB 0115Methyl 4-boronobenzo4-methoxybenzoborateMethyl p-boronobenzoate4-Methoxycarbonylphenylboronicp-(Methoxycarbonyl)boronic acid

4-carbomethoxyphenylboronic acidp-(methoxycarbonyl)phenylboronic acid4-methoxycarbonyl phenyl boronic acidCHEMBL18241694-Methoxycarbonylbenzeneboronic acid(4-(Methoxycarbonyl)phenyl)boronicacidAS-2263M1907

Datenbank-Bezeichner

CAS: 99768-12-4
PubChem CID: 2734369
DTXSID: DTXSID40370259
ChEMBL: CHEMBL1824169
EC Number: 619-459-9
Nikkaji: J806.560H

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 175

Physikochemische Eigenschaften

Schmelzpunkt: 197 · 197-200 °C (lit.)
Siedepunkt: 345.8 · 345.8±44.0 °C(Predicted)
Dichte: 1.25 · 1.25±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Soluble in methanol.
Aggregatzustand: powder
pka: 7.69 · 7.69±0.10(Predicted)
Farbe: white to off-white
InChI: InChI=1S/C8H9BO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5,11-12H,1H3
InChIKey: PQCXFUXRTRESBD-UHFFFAOYSA-N
SMILES: C1=CC(C(OC)=O)=CC=C1B(O)O
CAS Datenbank: 99768 · 99768-12-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (25%): 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 16 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (25%)

Sicherheitsdaten

wgk: 3
tsca: No
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-(Methoxycarbonyl)phenylboronic Acid is a reagent used for• ;Tandem-type Pd(II)-catalyzed oxidative Heck reaction and intramolecular C-H amidation sequence1 • ;Copper-mediated ligandless aerobic fluoroalkylation of arylboronic acids with fluoroalkyl iodides2 • ;One-pot ipso-nitration of arylboronic acids3 • ;Copper-catalyzed nitration4 • ;Cyclocondensation followed by palladium-phosphine-catalyzed Suzuki-Miyaura coupling5 • ;Reagent used in Preparation of• ;Biaryls via nickel-catalyzed Suzuki-Miyaura cross-coupling reaction of aryl halides with arylboronic acid6† • ;Chromenones and their