3,4-Dichlorobenzeneboronic acid

HCID 2734330CAS 151169-75-4

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Grundinformationen

Standard-SMILES: OB(O)c1ccc(Cl)c(Cl)c1
InChIKey: JKIGHOARKAIPJI-UHFFFAOYSA-N
Summenformel: C6H5BCl2O2
Durchschnittliche Molmasse: 190,82 g/mol
Monoisotopische Masse: 189,97596516

Namen und Bezeichner

Bevorzugter Name: 3,4-Dichlorobenzeneboronic acid
IUPAC: (3,4-dichlorophenyl)boronic acid
Englischer Name: 3,4-Dichlorophenylboronic acid
Summenformel: C6H5BCl2O2
Molmasse: 190.82

Namen und Synonyme

3,4-Dichlorobenzeneboronic AcidRefChem:485973629-198-23,4-Dichlorophenylboronic acid151169-75-4(3,4-dichlorophenyl)boronic Acid3,4-DichlorophenylboronicacidMFCD010746463,4-Dichlorophenyl boronic acidBORONIC ACID, B-(3,4-DICHLOROPHENYL)-CHEMBL207763,4 dichlorobenzene boronic acid

Weitere Namen anzeigen

AKOS BRN-0087RARECHEM AH PB 00863,4-Dichlorophenylbo3,4-dichlorobenboronic acid3,4-dichlophenylboronic acid3,4-Dichlorophenylboronicaci3,4-DICHLOROPHENYLBORNIC ACID

3,4-dichloro-phenyl boronic acidDTXSID10370221(3,4-dichlorophenyl) boronic acidAKOS004116173CS-W009090AC-5380Boronic acid, (3,4-dichlorophenyl)-B-(3,4-Dichlorophenyl)boronic Acid; 3,4-Dichlorobenzeneboronic Acid; (3,4-Dichlorophenyl)boronic Acid

Datenbank-Bezeichner

CAS: 151169-75-4
PubChem CID: 2734330
DTXSID: DTXSID10370221
ChEMBL: CHEMBL20776
EC Number: 629-198-2
Nikkaji: J1.606.009G

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: 134

Physikochemische Eigenschaften

Schmelzpunkt: 280 · 280-285 °C (lit.)
Siedepunkt: 339.2 · 339.2±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: Acetone (Slightly), Chloroform (Very Slightly, Heated, Sonicated)
pka: 7.37 · 7.37±0.10(Predicted)
Aggregatzustand: Powder
Farbe: White to off-white
BRN: 7369790 · 7369790
InChI: InChI=1S/C6H5BCl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
InChIKey: JKIGHOARKAIPJI-UHFFFAOYSA-N
SMILES: B(C1=CC=C(Cl)C(Cl)=C1)(O)O
CAS Datenbank: 151169 · 151169-75-4(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 49 reports by companies from 9 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: 36/37/38-19-11
hazard_code: Xi,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

Verwenden3,4-Dichlorophenylboronic Acid is a reactant used in the synthesis of 2-(3-fluoro-4-methylsulfonylaminophenyl)propanamides as hTRPV1 antagonists.