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HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 8934576Erstellt: 27. Oktober 2026

5-(Methylsulfanyl)-2-nitrobenzoic acid

Benzoic acid, 5-(methylthio)-2-nitro- · 5-(methylsulfanyl)-2-nitrobenzoic acid

https://huagongshe.com/de/chemical/8934576

Molekülstruktur von 5-(Methylsulfanyl)-2-nitrobenzoic acid

Identifikatoren & physikalische Daten

CAS No.68701-32-6
SummenformelC8H7NO4S
Durchschnittliche Molmasse213,21 g/mol
Monoisotopische Masse213,00957888 g/mol
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIKeyWGHRQILGEUWYCX-UHFFFAOYSA-N
PubChem CID8934576
EC No.833-907-2
DTXSIDDTXSID60429278

Chemische & physikalische Eigenschaften

XLogP2
Polarare Oberfläche (TPSA)108
H-Brücken-Donoren1
H-Brücken-Akzeptoren5
Frei drehbare Bindungen2
Schwere Atome14
Formalladung0
Komplexität240
InChIInChI=1S/C8H7NO4S/c1-14-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyWGHRQILGEUWYCX-UHFFFAOYSA-N
SMILESC(O)(=O)C1=CC(SC)=CC=C1[N+]([O-])=O

Sicherheit & Vorschriften

GHS-EinstufungWarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard Classes and CategoriesAcute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%)
AlarmwortWarnung
GefahrenhinweiseCode Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302