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HCID 757779Erstellt: 26. Oktober 2026

3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-

2-Thiobenzyl · 2-benzyl thio acid · 2-Thiobenzyl nicotin · 2-thiobenzynicotinic acid · 2-BENZYLTHIONICOTINIC ACID · 2-THIOBENZYL NICOTINIC ACID · 2-Benzylsulfanyl-nicotinic acid · 2-(Benzylthio)nicotinic Acid >2-[(Phenylmethyl)thio]-nicotinic acid

https://huagongshe.com/de/chemical/757779

Molekülstruktur von 3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-

Identifikatoren & physikalische Daten

CAS No.112811-90-2
SummenformelC13H11NO2S
Durchschnittliche Molmasse245,3 g/mol
Monoisotopische Masse245,05104959 g/mol
SMILESO=C(O)c1cccnc1SCc1ccccc1
InChIKeyOJNZDGDYAXCHPB-UHFFFAOYSA-N
PubChem CID757779
ChEMBLCHEMBL1486593
EC No.601-206-9
DTXSIDDTXSID30888858

Chemische & physikalische Eigenschaften

XLogP2,7
Polarare Oberfläche (TPSA)75,5
H-Brücken-Donoren1
H-Brücken-Akzeptoren4
Frei drehbare Bindungen4
Schwere Atome17
Formalladung0
Komplexität254
Schmelzpunkt188-190°C
Siedepunkt431.1±40.0 °C(Predicted)
Dichte1.33±0.1 g/cm3(Predicted)
Lagerbedingungen2-8°C
Aggregatzustandpowder to crystal
pKa (Säurekonstante)1.56±0.36(Predicted)
FarbeWhite to Almost white
CAS Datenbank112811-90-2(CAS DataBase Reference)
EPA chemische Informationen3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]- (112811-90-2)

Sicherheit & Vorschriften

GHS-EinstufungWarningH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 14 reports by companies from 2 notifications to the ECHA C&L Inventory.
Regulatorische InformationenPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesEye Irrit. 2 (100%)
TSCA-Inventar-StatusTSCA listed
Zollcode2933399990