3-Sulfamoylbenzoic acid

HCID 229352CAS 636-76-0

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: NS(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: NAETXYOXMDYNLE-UHFFFAOYSA-N
Summenformel: C7H7NO4S
Durchschnittliche Molmasse: 201,2 g/mol
Monoisotopische Masse: 201,00957888

Namen und Bezeichner

Bevorzugter Name: 3-Sulfamoylbenzoic acid
IUPAC: 3-sulfamoylbenzoic acid
Englischer Name: 3-Sulfamoyl-benzoic acid
Summenformel: C7H7NO4S
Molmasse: 201.2

Namen und Synonyme

3-sulfamoylbenzoic acidDTXSID50281766RefChem:505301DTXCID00232920801-847-6636-76-03-Sulfamoyl-benzoic acidBenzoic acid, 3-(aminosulfonyl)-MFCD011223183-(AMINOSULFONYL)BENZOIC ACID3-Sulfamylbenzoic acidOprea1_305422

Weitere Namen anzeigen

NSC 85501BUTTPARK 148\07-553-sulfaMoylbenzoate3-SULFAMOYL-BENZOICTIMTEC-BB SBB0109973-Sulfamoylbenzoicacim-Sulfamidobenzoic acidm-Sulfamoylbenzoic acid

SCHEMBL67270NSC22977NSC-22977AKOS000143618GS-4362SB77720AB01326358-023-sulfamoyl benzoic

Datenbank-Bezeichner

CAS: 636-76-0
PubChem CID: 229352
DTXSID: DTXSID50281766
ChEMBL: CHEMBL1213567
EC Number: 801-847-6
Nikkaji: J134.707A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 106 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 292

Physikochemische Eigenschaften

Schmelzpunkt: 251 · 251-252℃
Siedepunkt: 476.1 · 476.1±47.0 °C(Predicted)
Dichte: 1.536 · 1.536±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 1 · pK1:3.54 (25°C)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): 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 3 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.