2-Fluoro-4-iodobenzonitrile

HCID 2774518CAS 137553-42-5

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Grundinformationen

Standard-SMILES: N#Cc1ccc(I)cc1F
InChIKey: WHQVXHBSTRFRCE-UHFFFAOYSA-N
Summenformel: C7H3FIN
Durchschnittliche Molmasse: 247,01 g/mol
Monoisotopische Masse: 246,92942532

Namen und Bezeichner

Bevorzugter Name: 2-Fluoro-4-iodobenzonitrile
IUPAC: 2-fluoro-4-iodobenzonitrile
Englischer Name: 2-Fluoro-4-iodobenzonitrile
Summenformel: C7H3FIN
Molmasse: 247.01

Namen und Synonyme

2-fluoro-4-iodobenzonitrile137553-42-5DTXSID80379069RefChem:87078DTXCID00330096604-024-8Benzonitrile, 2-fluoro-4-iodo-2-fluoro-4-iodo-benzonitrileMFCD030941724-iodo-2-fluorobenzonitrileSCHEMBL1716351-cyano-2-fluoro-4-iodobenzene

Weitere Namen anzeigen

2-Fluor-4-iodobenzonitrile4-Fluoro-4'-iodobenzonitrile2-Fluoro-4-iodobenzonitrile98%2-Fluoro-4-iodobenzonitrile 98%

CK2141AKOS015853422CS-W008356AC-4072PS-7515Benzonitrile,2-fluoro-4-iodo-2-fluoro-4-iodobenzenecarbonitrileAM61315

Datenbank-Bezeichner

CAS: 137553-42-5
PubChem CID: 2774518
DTXSID: DTXSID80379069
EC Number: 604-024-8
Nikkaji: J433.311J

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: 103.7 · 103.7-104.6
Siedepunkt: 264 · 264.0±25.0 °C(Predicted)
Dichte: 1.98 · 1.98±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 30 mg/ml,DMSO: · DMF: 30 mg/ml,DMSO: 30 mg/ml,Ethanol: 30 mg/ml,Ethanol:PBS (pH 7.2) (1:5): 0.16 mg/ml
Aggregatzustand: Powder
Farbe: Red-brown
Wasserlöslichkeit: Slightly soluble in water.
CAS Datenbank: 137553 · 137553-42-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (50%)

Sicherheitsdaten

ridadr: UN3439
hs_code: 2926907090
hazard_code: T,Xi
hazard_note: Toxic
hazard_class: 6.1

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung2-Fluoro-4-iodo benzonitrile is a building block. It has been used in the synthesis of L. infantum trypanothione reductase (Li-TryR) dimerization and oxidoreductase activity inhibitors. 2-Fluoro-4-iodo benzonitrile has also been used in the synthesis of transient receptor potential ankyrin 1 (TRPA1) antagonists.

VerwendenUsed as pharmaceutical intermediates.