4-Chlor-3-nitro-5-sulfamoylbenzoesure

4-Chloro-3-nitro-5-sulphamoylbenzoic acid

HCID 89893

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Grundinformationen

CAS: 22892-96-2
Standard-SMILES: NS(=O)(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1Cl
InChIKey: ACYLUAGCBGTEJF-UHFFFAOYSA-N
Summenformel: C7H5ClN2O6S
Durchschnittliche Molmasse: 280,64 g/mol
Monoisotopische Masse: 279,9556848

Namen und Bezeichner

Bevorzugter Name: 4-Chloro-3-nitro-5-sulphamoylbenzoic acid
IUPAC: 4-chloro-3-nitro-5-sulfamoylbenzoic acid
Lokaler Name: 4-Chlor-3-nitro-5-sulfamoylbenzoesure
Englischer Name: 4-Chloro-3-nitro-5-sulphamoylbenzoic acid
Summenformel: C7H5ClN2O6S
Molmasse: 280.64

Namen und Synonyme

4-Chloro-3-nitro-5-sulphamoylbenzoic acidBenzoic acid, 3-(aminosulfonyl)-4-chloro-5-nitro-3-(aminosulfonyl)-4-chloro-5-nitrobenzoic acidEINECS 245-310-99NE2W7JJM32-chloro-3-nitro-5-carboxy-benzenesulphonamideDTXSID50177433RefChem:98438DTXCID2099924245-310-922892-96-24-chloro-3-nitro-5-sulfamoylbenzoic acid

Weitere Namen anzeigen

TIMTEC-BB SBB003020LABOTEST-BB LT00847210Bumetanide Impurity 124-Chloro-3-nitro-5-sulfamoylBumetanil impurity 10Bumetanide Impurity 013-Amino admantane-1-ol4-Chloro-3-nitro-5-sulfamoylbenzoicAci

MFCD000586884-Chloro-3-nitro-5-sulfamoyl-benzoic AcidC7H5ClN2O6S4-chloro-5-nitro-3-sulfamoylbenzoic acidBumetanide Impurity 14-Chloro-3-nitro-5-sulfamoylbenzoicAcid3-nitro-4-chloro-5-sulfamoylbenzoic acid5-Aminosulfonyl-4-chloro-3-nitrobenzoic Acid

Datenbank-Bezeichner

CAS: 22892-96-2
PubChem CID: 89893
DTXSID: DTXSID50177433
UNII: 9NE2W7JJM3
EC Number: 245-310-9
Nikkaji: J318.355F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 152 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 2
Schwere Atome: 17
Formalladung: 0
Komplexität: 427

Physikochemische Eigenschaften

Schmelzpunkt: 227 · 227-231 °C
Siedepunkt: 563.5 · 563.5±60.0 °C(Predicted)
Dichte: 1.814 · 1.814±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 2.82 · 2.82±0.10(Predicted)
Farbe: Off-White to Light Beige
InChI: InChI=1S/C7H5ClN2O6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)(H2,9,15,16)
InChIKey: ACYLUAGCBGTEJF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=C(Cl)C(S(N)(=O)=O)=C1
CAS Datenbank: 22892 · 22892-96-2(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 (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 44 reports by companies from 6 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.