2-Chlor-4'-fluorpropiophenon

2-Chloro-4'-fluoropropiophenone

HCID 67672CAS 347-93-3

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Grundinformationen

Standard-SMILES: O=C(CCCl)c1ccc(F)cc1
InChIKey: AAHQPLJUSLMHHR-UHFFFAOYSA-N
Summenformel: C9H8ClFO
Durchschnittliche Molmasse: 186,61 g/mol
Monoisotopische Masse: 186,02477078

Namen und Bezeichner

Bevorzugter Name: 2-Chloro-4'-fluoropropiophenone
IUPAC: 3-chloro-1-(4-fluorophenyl)propan-1-one
Lokaler Name: 2-Chlor-4'-fluorpropiophenon
Englischer Name: 3-CHLORO-4'-FLUOROPROPIOPHENONE
Summenformel: C9H8ClFO
Molmasse: 186.61

Namen und Synonyme

EINECS 206-475-2DTXSID00188251NSC 36072RefChem:468754DTXCID30110742206-475-22-Chloro-4'-fluoropropiophenone3-Chloro-4'-fluoropropiophenone347-93-33-chloro-1-(4-fluorophenyl)propan-1-one3-Chloro-1-(4-fluorophenyl)-1-propanone1-Propanone, 3-chloro-1-(4-fluorophenyl)-

Weitere Namen anzeigen

AKOS BBS-00006444Haloperidol Impurity 373-Chloro-4'-fluoropropiophenp-Fluoro-β-chloropropiophenone4'-Fluoro-β-chloropropiophenone4'-Fluoro-3-chloropropiophenoneP-FLUORO-BETA-CHLOROPROPIOPHENONE

MFCD00000991AAHQPLJUSLMHHR-UHFFFAOYSA-beta-Chloro-4-fluoropropiophenoneNSC-360723-Chloro-4'-fluoropropiophenone, 98%DS-149523-chloro-1-(4-fluorophenyl)-propan-1-oneCS-0031428

Datenbank-Bezeichner

CAS: 347-93-3
PubChem CID: 67672
DTXSID: DTXSID00188251
UNII: BJ89JG2S37
EC Number: 206-475-2
Nikkaji: J193.805C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 153

Physikochemische Eigenschaften

Schmelzpunkt: 47 · 47-49 °C(lit.)
Siedepunkt: 100 · 100-103°C 3mm
Dichte: 1.2298 · 1.2298 (estimate)
Flammpunkt: 198 °F · 198 °F
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder to crystal
Farbe: White to Yellow to Orange
BRN: 1866785 · 1866785
InChI: InChI=1S/C9H8ClFO/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2
InChIKey: AAHQPLJUSLMHHR-UHFFFAOYSA-N
SMILES: C(C1=CC=C(F)C=C1)(=O)CCCl
CAS Datenbank: 347 · 347-93-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (88.6%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1325 4.1/PG 2
hs_code: 29147000
risk_code: 36/37/38-52/53-22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 37/39-26-61
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Chloro-4''-fluoropropiophenone can be used as transglutaminase-induced abnormal protein crosslinking inhibitors to prevent and/or use as an therapeutic agent for transglutaminase-related disease.