(3-Bromophenyl)boronic acid

HCID 2734318

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Grundinformationen

CAS: 89598-96-9
Standard-SMILES: OB(O)c1cccc(Br)c1
InChIKey: AFSSVCNPDKKSRR-UHFFFAOYSA-N
Summenformel: C6H6BBrO2
Durchschnittliche Molmasse: 200,83 g/mol
Monoisotopische Masse: 199,96442193

Namen und Bezeichner

Bevorzugter Name: (3-Bromophenyl)boronic acid
IUPAC: (3-bromophenyl)boronic acid
Englischer Name: 3-Bromophenylboronic acid
Summenformel: C6H6BBrO2
Molmasse: 200.83

Namen und Synonyme

(3-bromophenyl)boronic AcidRefChem:400002677-281-73-Bromophenylboronic acid89598-96-93-Bromobenzeneboronic Acid3-BromophenylboronicacidMFCD002393863-Bromophenyl boronic acid3-Bromophenylboronic3-borophenylboronic acid3-bromo-benzeneboronic acid

Weitere Namen anzeigen

M-BBBAAKOS BRN-0083RARECHEM AH PB 00763-bromophenylboric acid3-Bromophenylboronic acid,97%3-Bromophenylboronic acid ,98%

3-bromo-phenyl boronic acid3-bromo-benzene-boronic acid(3-bromophenyl) boronic acidCHEMBL278140SY0199593-?Bromophenylboronic AcidB-(3-bromophenyl)boronic acidBoronic acid, (3-bromophenyl)-

Datenbank-Bezeichner

CAS: 89598-96-9
PubChem CID: 2734318
DTXSID: DTXSID90370209
ChEMBL: CHEMBL278140
EC Number: 677-281-7
Nikkaji: J920.028B

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 110

Physikochemische Eigenschaften

Schmelzpunkt: 164 · 164-168 °C (lit.)
Siedepunkt: 330.5 · 330.5±44.0 °C(Predicted)
Dichte: 1.67 · 1.67±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 7.55 · 7.55±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White
BRN: 3127104 · 3127104
InChI: InChI=1S/C6H6BBrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
InChIKey: AFSSVCNPDKKSRR-UHFFFAOYSA-N
SMILES: B(C1=CC=CC(Br)=C1)(O)O
CAS Datenbank: 89598 · 89598-96-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (11.1%): 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 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

Sicherheitsdaten

wgk: 3
hs_code: 29319090
risk_code: 36/37/38-22
hazard_code: Xn,Xi
safety_code: 37/39-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant involved in a variety of organic reactions including:• ;Oxidative cross coupling1,2• ;Gold salt catalyzed homocoupling3• ;1,4-Addition reactions with α,β-unsaturated ketones4• ;Enantioselective addition reactions5• ;Suzuki-Miyaura coupling for synthesis of anthranilamide-protected arylboronic acids6• ;C-H Functionalization of quinones7