3,5-Dichlorophenylboronic acid

HCID 2734331CAS 67492-50-6

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Grundinformationen

Standard-SMILES: OB(O)c1cc(Cl)cc(Cl)c1
InChIKey: DKYRKAIKWFHQHM-UHFFFAOYSA-N
Summenformel: C6H5BCl2O2
Durchschnittliche Molmasse: 190,82 g/mol
Monoisotopische Masse: 189,975965

Namen und Bezeichner

Bevorzugter Name: 3,5-Dichlorophenylboronic acid
IUPAC: (3,5-dichlorophenyl)boronic acid
Englischer Name: 3,5-Dichlorophenylboronic acid
Summenformel: C6H5BCl2O2
Molmasse: 190.82

Namen und Synonyme

3,5-Dichlorophenylboronic acid67492-50-6DTXSID70370222RefChem:271695DTXCID10321258628-675-2(3,5-dichlorophenyl)boronic Acid3,5-Dichlorobenzeneboronic AcidMFCD000519353,5-Dichlorophenyl boronic acid3,5-dichrolo phenyl boronic acid(3,5-dichlorophenyl)boranediol

Weitere Namen anzeigen

AKOS BRN-0088RARECHEM AH PB 00883,5-Dichlorophenylbo3,5-Dichlophenylboronic acid3,5-dichloeophenylboronicacid3,5-Dichlorophenylboronic 97% +3,5-DICHLOROPHENYLBORONIC ACID 98%

3,5-Dichlorophenylboronicacid3,5-dichloro phenylboronic acid3,5-Dichlorobenylboronic acidSCHEMBL177673orb29400403,5-dichloro-phenylboronic acid3,5-dichlorophenyl-boronic acid3,5-dichloro benzeneboronic acid

Datenbank-Bezeichner

CAS: 67492-50-6
PubChem CID: 2734331
DTXSID: DTXSID70370222
EC Number: 628-675-2
Nikkaji: J732.735H

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 124

Physikochemische Eigenschaften

Schmelzpunkt: 315 °C · 315 °C
Siedepunkt: 351.7 · 351.7±52.0 °C(Predicted)
Dichte: 1.47 · 1.47±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 6.58 · 6.58±0.10(Predicted)
Farbe: White to Almost white
BRN: 7581091 · 7581091
InChI: 1S/C6H5BCl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10-11H
InChIKey: DKYRKAIKWFHQHM-UHFFFAOYSA-N
SMILES: OB(O)c1cc(Cl)cc(Cl)c1
CAS Datenbank: 67492 · 67492-50-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29319090
risk_code: 36/37/38-22-19-11
hazard_code: Xi,Xn,F
safety_code: 26-36-37/39-33-16
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant involved in:• ;Suzuki-Miyaura cross-coupling1,2• ;Trifluoromethylation3• ;Intramolecular aromatic carbenoid insertion of biaryldiazoacetates4• ;Cyanation for the synthesis of aromatic nitriles5• ;Lithiation of dihalophenyl dioxazaborocines for synthesis of functionalized dihalophenyl boronic acid6