5-(Aminomethyl)-2-fluorobenzonitrile

HCID 18616197

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Grundinformationen

CAS: 368426-86-2
Standard-SMILES: N#Cc1cc(CN)ccc1F
InChIKey: VRSKZZIXPDVEFN-UHFFFAOYSA-N
Summenformel: C8H7FN2
Durchschnittliche Molmasse: 150,15 g/mol
Monoisotopische Masse: 150,05932639

Namen und Bezeichner

Bevorzugter Name: 5-(Aminomethyl)-2-fluorobenzonitrile
IUPAC: 5-(aminomethyl)-2-fluorobenzonitrile
Englischer Name: 5-(Aminomethyl)-2-fluorobenzonitrile
Summenformel: C8H7FN2
Molmasse: 150.15

Namen und Synonyme

5-(AMINOMETHYL)-2-FLUOROBENZONITRILE368426-86-2DTXSID40595147RefChem:300187DTXCID90545910689-091-15-Aminomethyl-2-fluorobenzonitrileMFCD099081975-Aminomethyl-2-fluoro-benzonitrileBENZONITRILE, 5-(AMINOMETHYL)-2-FLUORO-5-(aminomethyl)-2-fluoro-benzonitrile5-(aminomethyl)-2-fluorobenzenecarbonitrile

Weitere Namen anzeigen

3-Cyano-4-fluorobenzylamine3-Cyano-4-fluorobenzylamine hydrochlorideBenzonitrile, 5-(aminomethyl)-2-fluoro- (9CI)5-(AMINOMETHYL)-2-FLUOROBENZONITRILE(WX191678)

SCHEMBL51299SCHEMBL31126027VRSKZZIXPDVEFN-UHFFFAOYSA-NSBB0642053-CYANO-4-FLUOROBENZYL AMINEAKOS015855159SB76399AS-82679

Datenbank-Bezeichner

CAS: 368426-86-2
PubChem CID: 18616197
DTXSID: DTXSID40595147
EC Number: 689-091-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 49,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 172

Physikochemische Eigenschaften

Siedepunkt: 264.2 °C · 264.2°C
Dichte: 1.2 · 1.20
Flammpunkt: 114 °C · 114°C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: solid
pka: 8.51 · 8.51±0.10(Predicted)
InChI: 1S/C8H7FN2/c9-8-2-1-6(4-10)3-7(8)5-11/h1-3H,4,10H2
InChIKey: VRSKZZIXPDVEFN-UHFFFAOYSA-N

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Skin Sens. 1 (50%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2926907090
hazard_code: Xi
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2Skin Sens. 1

Chemie und Industrie

Anwendungen

Verwenden5-Aminomethyl-2-fluorobenzonitrile is used in the synthesis thrombin inhibitors containing P3-heterocycles with P1-bicyclic arginine surrogates.