4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrazol-1-yl]benzoic acid

4-Methyl 1-(4-carboxy-phenyl)-3,5-dimethyl-1H-pyrazol-4-propanoate · 4-Methyl 1-(4-carboxyphenyl)-3,5-dimethyl-1H-pyrazole-4-propanoate · 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid · 4-[4-(3-METHOXY-3-OXOPROPYL)-3,5-DIMETHYL-1H-PYRAZOL-1-YL]BENZOIC ACID · 1H-Pyrazole-4-propanoic acid, 1-(4-carboxyphenyl)-3,5-dimethyl-, 4-methyl ester

https://huagongshe.com/de/chemical/4962425

Molekülstruktur von 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrazol-1-yl]benzoic acid

Identifikatoren & physikalische Daten

CAS No.	956437-89-1
Summenformel	C16H18N2O4
Durchschnittliche Molmasse	302,32 g/mol
Monoisotopische Masse	302,12665706 g/mol
SMILES	COC(=O)CCc1c(C)nn(-c2ccc(C(=O)O)cc2)c1C
InChIKey	DPACGCBBUBERRP-UHFFFAOYSA-N
PubChem CID	4962425
EC No.	887-229-7

Chemische & physikalische Eigenschaften

XLogP	2,3
Polarare Oberfläche (TPSA)	81,4
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	5
Frei drehbare Bindungen	6
Schwere Atome	22
Formalladung	0
Komplexität	407
Siedepunkt	468.2±45.0 °C(Predicted)
Dichte	1.23±0.1 g/cm3(Predicted)
Lagerbedingungen	Store at room temperature
pKa (Säurekonstante)	3.83±0.10(Predicted)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 Categories	Acute Tox. 4 (100%)
Alarmwort	Warnung
Gefahrenhinweise	Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302