2-Chlor-4-fluorbenzonitril

2-Chloro-4-fluorobenzonitrile

HCID 109000CAS 60702-69-4

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Grundinformationen

Standard-SMILES: N#Cc1ccc(F)cc1Cl
InChIKey: PGKPNNMOFHNZJX-UHFFFAOYSA-N
Summenformel: C7H3ClFN
Durchschnittliche Molmasse: 155,55 g/mol
Monoisotopische Masse: 154,993805

Namen und Bezeichner

Bevorzugter Name: 2-Chloro-4-fluorobenzonitrile
IUPAC: 2-chloro-4-fluorobenzonitrile
Lokaler Name: 2-Chlor-4-fluorbenzonitril
Englischer Name: 2-Chloro-4-fluorobenzonitrile
Summenformel: C7H3ClFN
Molmasse: 155.56

Namen und Synonyme

2-Chloro-4-fluorobenzonitrile60702-69-44-Fluoro-2-chlorobenzonitrileBenzonitrile, 2-chloro-4-fluoro-2R9WPL55Q8EINECS 262-384-8DTXSID30209524RefChem:86234DTXCID80132015262-384-8PGKPNNMOFHNZJX-UHFFFAOYSA-NMFCD00042523

Weitere Namen anzeigen

2-Chlor-4-fluorbenzonitrilChloro-4-fluorobenzonitrile4-Fluoro-2-Chloro benzonitrile2-Chloro-4-fluorobenzonitrile99%2-Chloro-4-fluorobenzonitrile 99%2-Chloro-4-fluorobenzonitrile >2-chloro-4-fluorobenzenecarbonitrile2-chloro-4-fluoro-benzonitrile, 98%min

2-chloro-4-fluoro-benzonitrile2-chloro-4fluorobenzonitrileUNII-2R9WPL55Q82-chloro-4-florobenzonitrile4-fluoro-(2-chloro)benzonitrile2-chloro-4-fluorobenzenecarbonitrile2-Chloro-4-fluorobenzonitrile, 99%CS-W018016

Datenbank-Bezeichner

CAS: 60702-69-4
PubChem CID: 109000
DTXSID: DTXSID30209524
UNII: 2R9WPL55Q8
EC Number: 262-384-8
Nikkaji: J268.268K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 162

Physikochemische Eigenschaften

Schmelzpunkt: 64 · 64-66 °C(lit.)
Siedepunkt: 233.4 · 233.4±20.0 °C(Predicted)
Dichte: 1.376 · 1.3760 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
Farbe: White to Almost white
BRN: 6323034 · 6323034
InChI: InChI=1S/C7H3ClFN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
InChIKey: PGKPNNMOFHNZJX-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C=C1Cl
CAS Datenbank: 60702 · 60702-69-4(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Chloro-4-fluorobenzonitrile(60702-69-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (91.7%): 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (91.7%)

Sicherheitsdaten

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Harmful/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 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung2-Chloro-4-fluorobenzonitrile is an organohalogen compound that can be used for aryl dechlorination and defluorination reactions using organic super photoreductants. The use of a light emitting diode to directly excite the super electron donor tetrakis(dimethylamino)ethylene (TDAE) at 440 or 390 nm provides a quantitative reductant capable of reducing aryl chlorides and fluorides. The photoactive excited state lifetime of TDAE in cyclohexane is 17.3 ns at room temperature, with an oxidation potential of about -3.4 V for SCE.

Verwenden2-Chloro-4-fluorobenzonitrile may be used in the preparation of 2-chloro-3,4-diaminobenzonitrile.