Acetonitrile, fluoro-

HCID 10420CAS 503-20-8

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Grundinformationen

Standard-SMILES: N#CCF
InChIKey: GNFVFPBRMLIKIM-UHFFFAOYSA-N
Summenformel: C2H2FN
Durchschnittliche Molmasse: 59,04 g/mol
Monoisotopische Masse: 59,01712728

Namen und Bezeichner

Bevorzugter Name: Acetonitrile, fluoro-
IUPAC: 2-fluoroacetonitrile
Englischer Name: Fluoroacetonitrile
Summenformel: C2H2FN
Molmasse: 59.04

Namen und Synonyme

Fluoroacetonitrile503-20-8ACETONITRILE, FLUORO-Fluoromethyl cyanideMonofluoroacetonitrileBRN 1697891DTXSID10198301RefChem:552411DTXCID00120792610-523-12-fluoroacetonitrileMFCD00009969

Weitere Namen anzeigen

SKL071Floroacetonitrilefluoro-acetonitril2-fluoroethanenitrileFluoroacetonitrile,99%

4-02-00-00455 (Beilstein Handbook Reference)C2H2FNfluoro-acetonitrile2-fluoro-acetonitrileFCH2CNFluoroacetonitrile, 98%SCHEMBL575089SCHEMBL869056

Datenbank-Bezeichner

CAS: 503-20-8
PubChem CID: 10420
DTXSID: DTXSID10198301
EC Number: 610-523-1
Nikkaji: J55.004C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 4
Formalladung: 0
Komplexität: 41,2

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesCoriolis coupling

Physikochemische Eigenschaften

Schmelzpunkt: -13 °C · -13 °C
Siedepunkt: 79 · 79-80 °C (lit.)
Dichte: 1.061 g/mL · 1.061 g/mL at 25 °C (lit.)
Brechungsindex: 1.333 · 1.333
Flammpunkt: 7 °F · 7°F
Wasserlöslichkeit: Slightly soluble in water
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
InChI: InChI=1S/C2H2FN/c3-1-2-4/h1H2
InChIKey: GNFVFPBRMLIKIM-UHFFFAOYSA-N
SMILES: C(#N)CF
CAS Datenbank: 503 · 503-20-8(CAS DataBase Reference)
NIST chemische Informationen: Fluoroacetonitrile(503-20-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3273
hs_code: 2926907090
RTECS-Nr.: AM0175000
risk_code: 11-23/24/25-36/37/38
hazard_code: F;T,T,F
safety_code: 16-26-27-36/37/39-45
hazard_class: 3.1
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenFluoroacetonitrile is a water disinfectant byproduct that showed weak inhibition of rat hepatic glutathione S-transferases in vitro. Fluoroacetonitrile is also a reagent in the preparation of the PAD4 inhibitor F-Amidine.