(2-Chloro-5-nitrophenyl)boronic acid

HCID 24901770CAS 867333-29-7

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(Cl)c(B(O)O)c1
InChIKey: KNFHCUNPMBSLRK-UHFFFAOYSA-N
Summenformel: C6H5BClNO4
Durchschnittliche Molmasse: 201,37 g/mol
Monoisotopische Masse: 201,0000155

Namen und Bezeichner

Bevorzugter Name: (2-Chloro-5-nitrophenyl)boronic acid
IUPAC: (2-chloro-5-nitrophenyl)boronic acid
Englischer Name: 2-Chloro-5-nitrophenylboronic acid
Summenformel: C6H5BClNO4
Molmasse: 201.37

Namen und Synonyme

867333-29-7(2-chloro-5-nitrophenyl)boronic acidDTXSID00647878RefChem:205909DTXCID905986282-CHLORO-5-NITROPHENYLBORONIC ACID2-Chloro-5-nitrobenzeneboronic acid2-Chloro-5-Nitrobenzeneboronic Acid 97MFCD030953232-chloro-5-nitro phenyl boronic acidAKOS015849911CS-W003030

Weitere Namen anzeigen

3-chloro -5-nitrobenzeneboric acidoro-5-NitrophenyL3-Borono-4-chloronitrobenzene2-Chloro-5-nitorphenylboronic acid2-Chloro-5-nitrophenylboronic acid ,97%2-Chloro-5-nitrobenzeneboronic acid 97%Boronic acid, B-(2-chloro-5-nitrophenyl)-Boronicacid, (2-chloro-5-nitrophenyl)- (9CI)

SY022543(2-chloro-5-nitro-phenyl)boronic acidAM804438Vismodegib Impurity 17A841820DTXSID00647SCHEMBL1528929SCHEMBL29957526

Datenbank-Bezeichner

CAS: 867333-29-7
PubChem CID: 24901770
DTXSID: DTXSID00647878
EC Number: 688-065-7

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 86,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 198

Physikochemische Eigenschaften

Schmelzpunkt: 236 · 236-238
Siedepunkt: 392.9 · 392.9±52.0 °C(Predicted)
Dichte: 1.54 · 1.54±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 6.63 · 6.63±0.58(Predicted)
InChI: InChI=1S/C6H5BClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3,10-11H
InChIKey: KNFHCUNPMBSLRK-UHFFFAOYSA-N
SMILES: B(C1=CC([N+]([O-])=O)=CC=C1Cl)(O)O
CAS Datenbank: 867333 · 867333-29-7

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 (100%): 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 4 reports by companies from 1 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.