2-Fluorophenyl isocyanate

HCID 85588CAS 16744-98-2

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Grundinformationen

Standard-SMILES: O=C=Nc1ccccc1F
InChIKey: VZNCSZQPNIEEMN-UHFFFAOYSA-N
Summenformel: C7H4FNO
Durchschnittliche Molmasse: 137,11 g/mol
Monoisotopische Masse: 137,02769197

Namen und Bezeichner

Bevorzugter Name: 2-Fluorophenyl isocyanate
IUPAC: 1-fluoro-2-isocyanatobenzene
Englischer Name: 2-Fluorophenyl isocyanate
Summenformel: C7H4FNO
Molmasse: 137.11

Namen und Synonyme

2-Fluorophenyl isocyanate16744-98-2o-Fluorophenyl isocyanateBenzene, 1-fluoro-2-isocyanato-Isocyanic acid o-fluorophenyl esterEINECS 240-804-0DTXSID70168287RefChem:87180DTXCID8090778240-804-0VZNCSZQPNIEEMN-UHFFFAOYSA-N1-Fluoro-2-isocyanatobenzene

Weitere Namen anzeigen

2-Flurophenyl isocyanate2-Isocyanatofluorobenzene2-Fluoroisocyanatobenzene2-Fluorophenyl Isocynaate2-Fluorophenylisocyanate97%2-FluorophenylIsocyanate>2-Fluoro-1-isocyanatobenzene

2-FLUOROPHENylisoCYANATE1-Fluoro-2-isocyanato-benzeneMFCD000019962-fluorobenzenisocyanateD91128Isocyanic Acid 2-Fluorophenyl Ester1-Fluoro-2-iso2-flurophenylisocyanate

Datenbank-Bezeichner

CAS: 16744-98-2
PubChem CID: 85588
DTXSID: DTXSID70168287
EC Number: 240-804-0
Nikkaji: J208.637I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 154

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Siedepunkt: 56 · 56-58 °C
Dichte: 1.222 g/mL · 1.222 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.5144(lit.)
Flammpunkt: 123 °F · 123 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: Liquid
Farbe: Clear colorless to slightly brown
BRN: 1210127 · 1210127
InChI: 1S/C7H4FNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKey: VZNCSZQPNIEEMN-UHFFFAOYSA-N
SMILES: Fc1ccccc1N=C=O
CAS Datenbank: 16744 · 16744-98-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3080 6.1/PG 2
hs_code: 29291000
risk_code: 10-20/21/22-36/37/38
hazard_code: Xn,T
hazard_note: Toxic/Lachrymatory
safety_code: 16-23-26-27-28-36/37/39
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Fluorophenyl isocyanate is a reagent used in the synthesis of wtRET and V804MRET inhibitors which may be used in the treatment of several neoplastic diseases and cancer treatments.