4-Chlor-3-nitrobenzolsulfonamid

4-chloro-3-nitrobenzenesulphonamide · YELLOW SULFONE · BUTTPARK 76\07-88 · 4-Chloro-3-Nitrosulfonamide · 4-CHLORO-3-NITROSULFAMYLBENZENE · 3-NITRO-4-CHLOROBENZENESULFONAMIDE · 2-NITROCHLOROBENZENE-4-SULFONAMIDE · O-NITROCHLOROBENZENE-P-SULFONAMIDE

https://huagongshe.com/de/chemical/7324

Molekülstruktur von 4-Chlor-3-nitrobenzolsulfonamid

Identifikatoren & physikalische Daten

CAS No.	97-09-6
Summenformel	C6H5ClN2O4S
Durchschnittliche Molmasse	236,63 g/mol
Monoisotopische Masse	235,96585532 g/mol
SMILES	NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey	SPZGXONNVLTQDE-UHFFFAOYSA-N
PubChem CID	7324
ChEMBL	CHEMBL51663
EC No.	202-559-8
DTXSID	DTXSID8052649
Lokaler Name	4-Chlor-3-nitrobenzolsulfonamid

Chemische & physikalische Eigenschaften

XLogP	0,8
Polarare Oberfläche (TPSA)	114
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	5
Frei drehbare Bindungen	1
Schwere Atome	14
Formalladung	0
Komplexität	320
Stoffklassen	Nitrogen Compounds -> Other Aromatics (Nitrogen)
LogP (Verteilungskoeffizient)	log Kow = 0.661.91
Dampfdruck	0.0000018 [mmHg]
Physical Description	Solid[MSDSonline]
Schmelzpunkt	25-35 °C
Siedepunkt	175-176 °C
Dichte	1.5966 (rough estimate)
Brechungsindex	1.6000 (estimate)
Lagerbedingungen	Inert atmosphere,Room Temperature
pKa (Säurekonstante)	9.28±0.60(Predicted)
Aggregatzustand	crystalline powder
Farbe	White to off white
Löslichkeit	224.8mg/L(15 ºC)
Henry-Konstante	8.2×103 mol/(m3Pa) at 25℃, HSDB (2015)
InChI	InChI=1S/C6H5ClN2O4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H,(H2,8,12,13)
InChIKey	SPZGXONNVLTQDE-UHFFFAOYSA-N
SMILES	C1(S(N)(=O)=O)=CC=C(Cl)C([N+]([O-])=O)=C1
CAS Datenbank	97-09-6(CAS DataBase Reference)
EPA chemische Informationen	Benzenesulfonamide, 4-chloro-3-nitro- (97-09-6)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH315 (96.7%): 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 60 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Status: Active Update: 22-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32354
Gefahrenübersicht	Used therapeutically, sulfonamides can cause a range of hypersensitivity reactions including rashes and injury to the liver and kidneysMethemoglobinemia has been reported after overdose[HSDB] An irritantMay cause skin sensitization[MSDSonline]
Hazard Classes and Categories	Skin Irrit. 2 (96.7%)
Entsorgungsverfahren	SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Umweltverhalten	TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 54(SRC), determined from an experimental log Kow(2) and a recommended regression-derived equation(3), indicates that 4-chloro-3-nitrobenzenesulfonamide should have very high mobility in soil(SRC). Volatilization of 4-chloro-3-nitrobenzenesulfonamide should not be important from moist soil surfaces(SRC) given an estimated Henry's Law constant of 1.2X10-9 atm-cu m/mole(4,SRC), or from dry soil surfaces(SRC) based on an estimated vapor pressure of 1.8X10-6 mm Hg(5,SRC). Insufficient data are available to determine the rate or importance of biodegradation of 4-chloro-3-nitrobenzenesulfonamide in soil(SRC).AQUATIC FATE: An estimated Koc value of 54(SRC), determined from an experimental log Kow(1) and a recommended regression-derived equation(2), indicates that 4-chloro-3-nitrobenzenesulfonamide should not adsorb to suspended solids and sediment(SRC) in the water(2,SRC). 4-Chloro-3-nitrobenzenesulfonamide would be essentially non-volatile from water surfaces based on an estimated Henry's Law constant of 1.2X10-9 atm-cu m/mole(SRC), developed using a fragment constant estimation method(3). An estimated BCF value of 1.9(2,SRC), from an experimental log Kow(1), suggests that 4-chloro-3-nitrobenzenesulfonamide will not bioconcentrate in aquatic organisms(SRC) according to a recommended classification scheme(4). Insufficient data are available to determine the rate or importance of biodegradation of 4-chloro-3-nitrobenzenesulfonamide in water(SRC).