Phthalanilic acid

lemax · Nevirol · NEVIROL(R) · Nevirol(TM) · phthalanilic · PHTHALANILIC ACID · HTHALANILLIC ACID · Phthalomonoanilide

Identifikatoren & physikalische Daten

CAS No.	4727-29-1
Summenformel	C14H11NO3
Durchschnittliche Molmasse	241,24 g/mol
Monoisotopische Masse	241,07389321 g/mol
SMILES	O=C(O)c1ccccc1C(=O)Nc1ccccc1
InChIKey	DSUPUOGOCIFZBG-UHFFFAOYSA-N
PubChem CID	78458
ChEMBL	CHEMBL86532
EC No.	610-332-3
DTXSID	DTXSID00197080

XLogP	2,6
Polarare Oberfläche (TPSA)	66,4
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	3
Schwere Atome	18
Formalladung	0
Komplexität	310
Pestizide	Agrochemicals -> Pesticide active substancesActive substance -> EU Pesticides database: Not approved
Schmelzpunkt	170-172℃ (ethanol )
Siedepunkt	384.01°C (rough estimate)
Dichte	1.2009 (rough estimate)
Brechungsindex	1.5780 (estimate)
Lagerbedingungen	-20°C Freezer, Under inert atmosphere
Löslichkeit	DMSO (Slightly), Methanol (Slightly)
Aggregatzustand	Solid
pKa (Säurekonstante)	3.52±0.36(Predicted)
Farbe	White to Off-White
InChI	InChI=1S/C14H11NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h1-9H,(H,15,16)(H,17,18)
InChIKey	DSUPUOGOCIFZBG-UHFFFAOYSA-N
SMILES	C(O)(=O)C1=CC=CC=C1C(NC1=CC=CC=C1)=O

GHS-Einstufung	DangerH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	2007/442
Hazard Classes and Categories	Acute Tox. 4 (33.3%)
Alarmwort	Warnung
Gefahrenhinweise	Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Phthalanilic acid is a compound that is useful in the production of fertilizers.