[(4,6-Dimethylpyrimidin-2-yl)thio]essigsure

ASISCHEM P34459 · AKOS BBS-00000654 · TIMTEC-BB SBB005457 · LABOTEST-BB LT00455369 · 4,6-dimethyl-2-pyrimidinethioaceticaci · (4,6-dimethylpyrimidin-2-ylthio)-aceticaci · 2-[(4,6-dimethyl-2-pyrimidinyl)thio]acetate · 4,6-dimethylpyrimidin-2-ylmercaptoaceticacid

https://huagongshe.com/de/chemical/41567

Molekülstruktur von [(4,6-Dimethylpyrimidin-2-yl)thio]essigsure

Identifikatoren & physikalische Daten

CAS No.	55749-30-9
Summenformel	C8H10N2O2S
Durchschnittliche Molmasse	198,24 g/mol
Monoisotopische Masse	198,04629874 g/mol
SMILES	Cc1cc(C)nc(SCC(=O)O)n1
InChIKey	ZISGTWODACVVLQ-UHFFFAOYSA-N
PubChem CID	41567
ChEMBL	CHEMBL1423150
EC No.	259-790-2
DTXSID	DTXSID80204307
Lokaler Name	[(4,6-Dimethylpyrimidin-2-yl)thio]essigsure

Chemische & physikalische Eigenschaften

XLogP	1,5
Polarare Oberfläche (TPSA)	88,4
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	5
Frei drehbare Bindungen	3
Schwere Atome	13
Formalladung	0
Komplexität	179
Schmelzpunkt	128-131 °C
Siedepunkt	378.5±30.0 °C(Predicted)
Dichte	1.32±0.1 g/cm3(Predicted)
pKa (Säurekonstante)	2.86±0.10(Predicted)
CAS Datenbank	55749-30-9(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
Zollcode	29335990
Gefahrensymbole	Xi
Sicherheitshinweise (S)	24/25
Gefahrenklasse	IRRITANT