5-Phenylpenta-2,4-diensure

JUAREZIC ACID · 5-PHENYL-2,4-PENTADIENOIC ACID · BL 1255 · Nsc 1778 · Nsc 63972 · Nsc 109408 · AKOS B004062 · Einecs 216-298-2

Identifikatoren & physikalische Daten

CAS No.	1552-94-9
Summenformel	C11H10O2
Durchschnittliche Molmasse	174,2 g/mol
Monoisotopische Masse	174,06807956 g/mol
SMILES	O=C(O)C=CC=Cc1ccccc1
InChIKey	FEIQOMCWGDNMHM-UHFFFAOYSA-N
PubChem CID	73777
EC No.	216-298-2
DTXSID	DTXSID2061771
Lokaler Name	5-Phenylpenta-2,4-diensure

XLogP	2,8
Polarare Oberfläche (TPSA)	37,3
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	3
Schwere Atome	13
Formalladung	0
Komplexität	210
LogP (Verteilungskoeffizient)	3.15
Schmelzpunkt	165-166°C
Siedepunkt	356.1±21.0 °C(Predicted)
Dichte	1.148
Lagerbedingungen	Sealed in dry,Room Temperature
Löslichkeit	Soluble in DMSOInsoluble in water.
Aggregatzustand	powder
pKa (Säurekonstante)	4.56±0.10(Predicted)
Farbe	Pale yellow
BRN	2042414
InChI	InChI=1S/C11H10O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-9H,(H,12,13)
InChIKey	FEIQOMCWGDNMHM-UHFFFAOYSA-N
SMILES	C(O)(=O)C=CC=CC1=CC=CC=C1
CAS Datenbank	1552-94-9(CAS DataBase Reference)
EPA chemische Informationen	2,4-Pentadienoic acid, 5-phenyl- (1552-94-9)

GHS-Einstufung	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
TSCA-Inventar-Status	TSCA listed
Zollcode	2916199590
R-Sätze (R)	36/37/38
Sicherheitshinweise (S)	26-36

5-Phenyl-2,4-pentadienoic acid is used as Synthetic building block, anti-malarial agent.