3-Chloro-4-fluorophenylboronic Acid (contains varying amounts of Anhydride)

HCID 2734660CAS 144432-85-9

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Grundinformationen

Standard-SMILES: OB(O)c1ccc(F)c(Cl)c1
InChIKey: WJDZZXIDQYKVDG-UHFFFAOYSA-N
Summenformel: C6H5BClFO2
Durchschnittliche Molmasse: 174,37 g/mol
Monoisotopische Masse: 174,0055157

Namen und Bezeichner

Bevorzugter Name: 3-Chloro-4-fluorophenylboronic Acid (contains varying amounts of Anhydride)
IUPAC: (3-chloro-4-fluorophenyl)boronic acid
Englischer Name: 3-Chloro-4-fluorophenylboronic acid
Summenformel: C6H5BClFO2
Molmasse: 174.37

Namen und Synonyme

3-Chloro-4-fluorophenylboronic acid (contains varying amounts of Anhydride)RefChem:499973675-657-53-Chloro-4-fluorophenylboronic acid144432-85-9(3-chloro-4-fluorophenyl)boronic acid3-Chloro-4-fluorobenzeneboronic acidMFCD00051800(3-chloro-4-fluoro-phenyl)boronic AcidBoronic acid, B-(3-chloro-4-fluorophenyl)-CHEMBL2790244-fluoro-3-chlorophenylboronic acid

Weitere Namen anzeigen

AKOS BRN-0032CAS:144432-85-9(3-Chloro-4-fluoroRARECHEM AH PB 01293-Chloro-4-fluorophenylboronic acid,97%Boronic acid,(3-chloro-4-fluorophenyl)-

3-Chloro-4-fluorophenyl boronic acidB-(3-CHLORO-4-FLUOROPHENYL)-BORONIC ACID3-Chloro-4-fluorophenylboronicacid(3-Chloro-4-Fluorophenyl)BoranediolBoronic acid, (3-chloro-4-fluorophenyl)-SCHEMBL31333orb2940024DTXSID80370430

Datenbank-Bezeichner

CAS: 144432-85-9
PubChem CID: 2734660
DTXSID: DTXSID80370430
ChEMBL: CHEMBL279024
EC Number: 675-657-5
Nikkaji: J1.040.315D

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 136

Physikochemische Eigenschaften

Schmelzpunkt: 242 · 242-247 °C (lit.)
Siedepunkt: 306 · 306.0±52.0 °C(Predicted)
Dichte: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: soluble in Methanol
Aggregatzustand: Powder
pka: 7 · 7+-.0.10(Predicted)
Farbe: Off-white to faintly orange
BRN: 7369789 · 7369789
InChI: 1S/C6H5BClFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,10-11H
InChIKey: WJDZZXIDQYKVDG-UHFFFAOYSA-N
SMILES: OB(O)c1ccc(F)c(Cl)c1
CAS Datenbank: 144432 · 144432-85-9(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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
risk_code: 36/37/38-22
hazard_code: Xn,Xi
safety_code: 37/39-26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden3-Chloro-4-fluorophenylboronic Acid is a reactant that has been used in the synthesis of 2-bromo-3-hexyl-5-(4-iodophenyl)thiophene, which has shown high anti-thrombolytic activity.