2-Amino-5-chlorbenzonitril

2-Amino-5-chlorobenzonitrile

HCID 80019CAS 5922-60-1

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Grundinformationen

Standard-SMILES: N#Cc1cc(Cl)ccc1N
InChIKey: QYRDWARBHMCOAG-UHFFFAOYSA-N
Summenformel: C7H5ClN2
Durchschnittliche Molmasse: 152,58 g/mol
Monoisotopische Masse: 152,01412584

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 2-Amino-5-chlorobenzonitrile
IUPAC: 2-amino-5-chlorobenzonitrile
Lokaler Name: 2-Amino-5-chlorbenzonitril
Englischer Name: 2-Amino-5-chlorobenzonitrile
Summenformel: C7H5ClN2
Molmasse: 152.58

Namen und Synonyme

2-Amino-5-chlorobenzonitrile5922-60-1Benzonitrile, 2-amino-5-chloro-GY0X0082QBDTXSID4022234RefChem:464565DTXCID102234227-651-55-ChloroanthranilonitrileAnthranilonitrile, 5-chloro-2-Amino-5-chloro-benzonitrileMFCD00017106

Weitere Namen anzeigen

ACBNTIMTEC-BB SBB0040505-Chloro-2-aminobenzonitrile2-amino-5-chloro-benzonitrilAMINO(2-) 5-CHLORO-BENZONITRILE1-CYANO-2-AMINO-5-CHLOROBENZENE

4-Chloro-2-cyanoaniline2-Cyano-4-chloroanilineEINECS 227-651-52-amino-5-chlorobenzenecarbonitrile6-Amino-3-chlorobenzonitrile2-Amino-5-chlorobenzonitrile, 98%GEO-00097STK802208

Datenbank-Bezeichner

CAS: 5922-60-1
PubChem CID: 80019
DTXSID: DTXSID4022234
UNII: GY0X0082QB
EC Number: 227-651-5
Nikkaji: J223.886A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 49,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 160

Physikochemische Eigenschaften

Schmelzpunkt: 96 · 96-99 °C (lit.)
Siedepunkt: 132 · 132-135 °C/0.5 mmHg (lit.)
Dichte: 1.2763 · 1.2763 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly)
pka: 1.18 · 1.18±0.10(Predicted)
Aggregatzustand: Crystalline Needles
Farbe: White to light beige
InChI: 1S/C7H5ClN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2
InChIKey: QYRDWARBHMCOAG-UHFFFAOYSA-N
SMILES: Nc1ccc(Cl)cc1C#N
CAS Datenbank: 5922 · 5922-60-1(CAS DataBase Reference)
EPA chemische Informationen: 2 · Benzonitrile, 2-amino-5-chloro- (5922-60-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (14%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (14%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36-36/37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzonitrile, 2-amino-5-chloro-: ACTIVE

Anwendungen

Verwenden2-Amino-5-chlorobenzonitrile was used to build up the 2,2-dioxide-1H-2,1,3-benzothiadiazine ring system.

Darstellung · 1 Eintrag

synthetischeSynthesis of 2-amino-5-chlorobenzonitrile is reported in the literature by two methods. The first method involves synthesis from 2-aminobenzonitrile, N-chlorosuccinimide an d acetonitrile. The second method involves synthesis from 5-chloroisatin-β-oxime and bis(2-ethylhexyl)phthalate. Both the methods are not feasible commercially as far as the cost and availability of raw materials are concerned.