2-Amino-6-fluorobenzonitrile

2-Amino-6-fL · 2-AMino-6-fluorobenz · 2-Cyano-3-fluoroaniline · fluoroanthranilontitrile · 6-FLUOROANTHRANILONITRILE · Amino-6-fluorobenzonitrile · 2-Cyano-3-fluorophenylaMine · 6-AMINO-2-FLUOROBENZONITRILE

https://huagongshe.com/de/chemical/522659

Molekülstruktur von 2-Amino-6-fluorobenzonitrile

Identifikatoren & physikalische Daten

CAS No.	77326-36-4
Summenformel	C7H5FN2
Durchschnittliche Molmasse	136,13 g/mol
Monoisotopische Masse	136,04367638 g/mol
SMILES	N#Cc1c(N)cccc1F
InChIKey	IQUNZGOZUJITBJ-UHFFFAOYSA-N
PubChem CID	522659
ChEMBL	CHEMBL5411612
EC No.	616-451-7
DTXSID	DTXSID10335032

Chemische & physikalische Eigenschaften

XLogP	1,6
Polarare Oberfläche (TPSA)	49,8
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	0
Schwere Atome	10
Formalladung	0
Komplexität	160
Schmelzpunkt	125-128 °C (lit.)
Siedepunkt	275.8±25.0 °C(Predicted)
Dichte	1.25±0.1 g/cm3(Predicted)
Lagerbedingungen	2-8°C
Löslichkeit	Chloroform
Aggregatzustand	Solid
pKa (Säurekonstante)	0.80±0.10(Predicted)
Farbe	Pale Yellow
BRN	3588945
InChI	InChI=1S/C7H5FN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2
InChIKey	IQUNZGOZUJITBJ-UHFFFAOYSA-N
SMILES	C(#N)C1=C(F)C=CC=C1N
CAS Datenbank	77326-36-4(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH302 (18.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Status: Active Update: 29-10-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5597
Hazard Classes and Categories	Acute Tox. 4 (18.9%)
Wassergefährdungsklasse (WGK)	2
UN-Transportnummer	3439
Zollcode	29269090
R-Sätze (R)	36-36/37/38-20/21/22
Gefahrensymbole	Xi,T,Xn
hazard_note	Irritant
Sicherheitshinweise (S)	26-36-36/37/39-22
Gefahrenklasse	6.1Eye Irrit. 2
Verpackungsgruppe	III
Lagerklasse	11 - Combustible Solids

Anwendungen & Verwendung

Verwenden

2-Amino-6-fluorobenzonitrile, a medicinal chemistry intermediate, has been employed for the preparation of tacrine-related compounds. It may be used for the synthesis of antifolate and antibacterial quinazoline derivatives. It may be used for the synthesis bis(4-oxoquinazolin-2-yl)pyridine and fluoro-containing quinazolin-4(1H)-ones. It may be employed for the synthesis of the following novel huprines:12-amino-3-chloro-6,7,10,11-tetrahydro-9-isopropyl-7,11-methanocycloocta[b]quinoline hydrochloride9-allyl-12-amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinoline hydrochloride12-amino-1-fluoro-6,7,10,11-tetrahydro-9-isopropyl-7,11-methanocycloocta[b]quinoline hydrochloride9-allyl-12-amino-1-fluoro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinoline hydrochloride