4-Thiazoleacetic acid

2-(thiazol-4-yl)acetic acid · 2-(4-Thiazolyl)acetic Acid · 2-(Thiazol-4-yl) · 1,3-Thiazole-4-ylacetic acid · 2-(1,3-thiazol-4-yl)acetic acid · 4-Thiazoleacetic acid (8CI, 9CI, aci) · 1,3-Thiazol-4-ylacetic acid hydrochloride · 2-(1,3-thiazol-4-yl)acetic acid - [T87367]

https://huagongshe.com/de/chemical/236262

Molekülstruktur von 4-Thiazoleacetic acid

Identifikatoren & physikalische Daten

CAS No.	7504-44-1
Summenformel	C5H5NO2S
Durchschnittliche Molmasse	143,17 g/mol
Monoisotopische Masse	143,0040994 g/mol
SMILES	O=C(O)Cc1cscn1
InChIKey	PISMJKGQNDOCGA-UHFFFAOYSA-N
PubChem CID	236262
EC No.	809-710-2
DTXSID	DTXSID00284702

Chemische & physikalische Eigenschaften

XLogP	0,5
Polarare Oberfläche (TPSA)	78,4
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	2
Schwere Atome	9
Formalladung	0
Komplexität	118
Schmelzpunkt	139 °C
Siedepunkt	313.7±17.0 °C(Predicted)
Dichte	1.437±0.06 g/cm3(Predicted)
Lagerbedingungen	-20°C, sealed storage, away from moisture
pKa (Säurekonstante)	4.07±0.10(Predicted)
Aggregatzustand	solid
InChI	InChI=1S/C5H5NO2S/c7-5(8)1-4-2-9-3-6-4/h2-3H,1H2,(H,7,8)
InChIKey	PISMJKGQNDOCGA-UHFFFAOYSA-N
SMILES	S1C=C(CC(O)=O)N=C1

Sicherheit & Vorschriften

GHS-Einstufung	DangerH318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P264+P265, P273, P280, P305+P354+P338, P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Eye Dam. 1 (97.5%)
Wassergefährdungsklasse (WGK)	WGK 3
Zollcode	2934100090
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Aquatic Chronic 3Eye Dam. 1