4-Fluorphenylisothiocyanat

4-Fluorophenyl isothiocyanate

HCID 15241CAS 1544-68-9

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Grundinformationen

Standard-SMILES: Fc1ccc(N=C=S)cc1
InChIKey: NFIUJHJMCQQYDL-UHFFFAOYSA-N
Summenformel: C7H4FNS
Durchschnittliche Molmasse: 153,18 g/mol
Monoisotopische Masse: 153,00484835

Namen und Bezeichner

Bevorzugter Name: 4-Fluorophenyl isothiocyanate
IUPAC: 1-fluoro-4-isothiocyanatobenzene
Lokaler Name: 4-Fluorphenylisothiocyanat
Englischer Name: 4-Fluorophenyl isothiocyanate
Summenformel: C7H4FNS
Molmasse: 153.18

Namen und Synonyme

4-Fluorophenyl isothiocyanatep-Fluorophenyl isothiocyanateBenzene, 1-fluoro-4-isothiocyanato-EINECS 216-280-4NSC 78433BRN 0636596DTXSID30617684-12-00-01110 (Beilstein Handbook Reference)RefChem:99043DTXCID1034973216-280-4NFIUJHJMCQQYDL-UHFFFAOYSA-N

Weitere Namen anzeigen

4-FLUOROPHENYL ISOTH4-Fluorphenyl isothiocyanate4- fluorinephenylisothiocyanate4-FluorophenylIsothiocyanate>1-fluoro-4-isothiocyanato-benzen4-Fluorophenyl isothiocyate, 98%4-Fluorophenyl isothiocyanate,98%

1544-68-91-Fluoro-4-isothiocyanatobenzene4-fluorophenylisothiocyanate1-fluoro-4-isothiocyanato-benzeneMFCD00004809ISOTHIOCYANIC ACID, p-FLUOROPHENYL ESTERNSC-784334-fluorobenzenisothiocyanate

Datenbank-Bezeichner

CAS: 1544-68-9
PubChem CID: 15241
DTXSID: DTXSID3061768
ChEMBL: CHEMBL4646848
UNII: K69D2FY6KH
EC Number: 216-280-4
Nikkaji: J1.771J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 44,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 146

Physikochemische Eigenschaften

Schmelzpunkt: 24 · 24-26 °C (lit.)
Siedepunkt: 228 °C · 228 °C (lit.)
Dichte: 1.25 · 1.25
Brechungsindex: 1.6195 · 1.6195-1.6215
Flammpunkt: 193 °F · 193 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: powder to lump to clear liquid
Farbe: White or Colorless to Yellow
BRN: 636596 · 636596
InChI: InChI=1S/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey: NFIUJHJMCQQYDL-UHFFFAOYSA-N
SMILES: C1(F)=CC=C(N=C=S)C=C1
CAS Datenbank: 1544 · 1544-68-9(CAS DataBase Reference)
NIST chemische Informationen: 1 · Benzene, 1-fluoro-4-isothiocyanato-(1544-68-9)
EPA chemische Informationen: p-Fluorophenyl isothiocyanate (1544-68-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P233, P260, P261, P264, P271, P272, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P342+P316, P362+P364, P363, P403, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1C (97.8%)

Sicherheitsdaten

F: 10-21-19
wgk: 3
tsca: TSCA listed
ridadr: UN 1759 8/PG 2
hs_code: 29309090
RTECS-Nr.: NX8760000
risk_code: 34-42
hazard_code: C,T,Xi
hazard_note: Toxic/Irritant
safety_code: 23-26-36/37-39-45
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Resp. Sens. 1Skin Corr. 1BSkin Sens. 1

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzene, 1-fluoro-4-isothiocyanato-: INACTIVE

Anwendungen

Verwenden4-Fluorophenyl isothiocyanate has been used in the synthesis of thiourea derivatives. It has also been used in the preparation of -(4-phenylsulfonyl)-benzoic acid hydrazide.