Benzoic acid, 4-(methylsulfonyl)-2-nitro-

4-(Methylsulfo · RARECHEM AL BE 1440 · Phloroglucinol Impurity 137 · 2-Nitro-4-methylsulfonylbenzoicaci · 2-NITRO-4-METHYLSULFONYLBENZOIC ACID · 4-METHYLSULPHONYL-2-NITROBENZOIC ACID · O-Nitro-P-Methylsulfonyl Benzoic Acid · 4-Methanesulfonyl-2-nitrobenzoic acid

https://huagongshe.com/de/chemical/184292

Molekülstruktur von Benzoic acid, 4-(methylsulfonyl)-2-nitro-

Identifikatoren & physikalische Daten

CAS No.	110964-79-9
Summenformel	C8H7NO6S
Durchschnittliche Molmasse	245,21 g/mol
Monoisotopische Masse	244,99940794 g/mol
SMILES	CS(=O)(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIKey	QNOUABMNRMROSL-UHFFFAOYSA-N
PubChem CID	184292
EC No.	601-017-1
DTXSID	DTXSID0074639

Chemische & physikalische Eigenschaften

XLogP	0,7
Polarare Oberfläche (TPSA)	126
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	6
Frei drehbare Bindungen	2
Schwere Atome	16
Formalladung	0
Komplexität	392
Pestizide	Environmental transformation -> Pesticide transformation products (metabolite, successor)
Schmelzpunkt	211-212
Siedepunkt	497.8±45.0 °C(Predicted)
Dichte	1.576
Dampfdruck	0Pa at 25℃
Lagerbedingungen	Sealed in dry,Room Temperature
Löslichkeit	DMSO (Slightly), Methanol (Slightly)
Aggregatzustand	Solid
pKa (Säurekonstante)	1.51±0.25(Predicted)
Farbe	Pale Yellow
InChI	InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey	QNOUABMNRMROSL-UHFFFAOYSA-N
SMILES	C(O)(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+]([O-])=O
LogP (Verteilungskoeffizient)	-0.52 at 22℃ and pH2.4-2.8
Oberflächenspannung	72.7mN/m at 1g/L and 20℃
CAS Datenbank	110964-79-9(CAS DataBase Reference)
EPA chemische Informationen	Benzoic acid, 4-(methylsulfonyl)-2-nitro- (110964-79-9)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH317 (96.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 138 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Commission Regulation No 844/2012PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Cease Manufacture Update: 07-07-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/10028
Hazard Classes and Categories	Skin Sens. 1 (96.4%)
TSCA-Inventar-Status	TSCA listed
Zollcode	2916399090
Gefahrensymbole	Xi
hazard_note	Irritant

Anwendungen & Verwendung

Verwenden

4-Methylsulfonyl-2-nitrobenzoic acid is a metabolite of Mesotrione.