2-(Cyanmethyl)benzoesure

Brn 0472769 · Einecs 229-602-3 · 2-(cyanomethyl)benzoate · alpha-cyano-o-toluicacid · 2-(cyanomethyl)-benzoicaci · 2-CARBOXYPHENYLACETONITRILE · o-carboxyphenylacetonitrile · o-Toluic acid, alpha-cyano-

https://huagongshe.com/de/chemical/81114

Molekülstruktur von 2-(Cyanmethyl)benzoesure

Identifikatoren & physikalische Daten

CAS No.	6627-91-4
Summenformel	C9H7NO2
Durchschnittliche Molmasse	161,16 g/mol
Monoisotopische Masse	161,04767846 g/mol
SMILES	N#CCc1ccccc1C(=O)O
InChIKey	AGXBHBJDSLZGAP-UHFFFAOYSA-N
PubChem CID	81114
EC No.	229-602-3
DTXSID	DTXSID50216472
Lokaler Name	2-(Cyanmethyl)benzoesure

Chemische & physikalische Eigenschaften

XLogP	1,8
Polarare Oberfläche (TPSA)	61,1
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	2
Schwere Atome	12
Formalladung	0
Komplexität	216
Schmelzpunkt	126 °C
Siedepunkt	348.8±17.0 °C(Predicted)
Dichte	1.257±0.06 g/cm3(Predicted)
Lagerbedingungen	2-8°C
Aggregatzustand	solid
pKa (Säurekonstante)	3.66±0.36(Predicted)
InChI	1S/C9H7NO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5H2,(H,11,12)
InChIKey	AGXBHBJDSLZGAP-UHFFFAOYSA-N
SMILES	OC(=O)c1ccccc1CC#N
CAS Datenbank	6627-91-4(CAS DataBase Reference)

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, P317, 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%)
Wassergefährdungsklasse (WGK)	WGK 3
Zollcode	2916399090
Lagerklasse	11 - Combustible Solids

Anwendungen & Verwendung

Verwenden

2-(Cyanomethyl)benzoic Acid react with substituted to synthesize 1-Aryl-2H-isoquinolin-3-ones. Also, it is used in the synthesis of 6-(3-Aminophenyl)-3-(phenylamino)isoquinolin-1(2H)-one which is an inhibitor of the dual-specificity phosphatase Cdc25B.