(4-Fluorphenyl)aceton

(4-Fluorophenyl)acetone

HCID 521187

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Grundinformationen

CAS: 459-03-0
Standard-SMILES: CC(=O)Cc1ccc(F)cc1
InChIKey: ZUEKIIWSVFBTCM-UHFFFAOYSA-N
Summenformel: C9H9FO
Durchschnittliche Molmasse: 152,16 g/mol
Monoisotopische Masse: 152,06374307

Namen und Bezeichner

Bevorzugter Name: (4-Fluorophenyl)acetone
IUPAC: 1-(4-fluorophenyl)propan-2-one
Lokaler Name: (4-Fluorphenyl)aceton
Englischer Name: (4-Fluorophenyl)acetone
Summenformel: C9H9FO
Molmasse: 152.17

Namen und Synonyme

459-03-0(4-Fluorophenyl)acetone2-Propanone, 1-(4-fluorophenyl)-EINECS 207-284-7DTXSID701966412-Propanone, 1-[4-fluorophenyl]-4FluorophenylacetoneRefChem:69479DTXCID10119132207-284-7ZUEKIIWSVFBTCM-UHFFFAOYSA-N4-Fluorophenylacetone

Weitere Namen anzeigen

cas 459-03-02-Propanone, 1-(44'-FLUOROPHENYLACETONE4-Fluorophenylacetone98%4-Fluorophenylacetone 98%4-Fluorophenylacetone,99%4-Fluorophenylacetone pmk

1-(4-fluorophenyl)propan-2-one1-(4-Fluorophenyl)acetoneMFCD000003621-(4-fluorophenyl)-2-propanone(p-fluorophenyl)acetone1-Acetonyl-4-fluorobenzene(4-fluorophenyl) acetoneSCHEMBL48545

Datenbank-Bezeichner

CAS: 459-03-0
PubChem CID: 521187
DTXSID: DTXSID70196641
EC Number: 207-284-7
Nikkaji: J196.173J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 136

Experimentelle und physikochemische Eigenschaften

Physical DescriptionColorless or yellow liquid; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Siedepunkt: 106 · 106-107 °C/18 mmHg (lit.)
Dichte: 1.139 g/mL · 1.139 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.496(lit.)
Flammpunkt: 197 °F · 197 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 50 mg/ml · Methyl Acetate: 50 mg/ml
Aggregatzustand: clear liquid
Farbe: Light yellow to Yellow to Orange
Wichte: 1.139 · 1.139
Wasserlöslichkeit: insoluble
BRN: 1936697 · 1936697
InChI: InChI=1S/C9H9FO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
InChIKey: ZUEKIIWSVFBTCM-UHFFFAOYSA-N
SMILES: C(C1=CC=C(F)C=C1)C(=O)C
CAS Datenbank: 459 · 459-03-0(CAS DataBase Reference)
NIST chemische Informationen: (4-Fluorophenyl)acetone(459-03-0)

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 (100%): 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

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Chloroacetone.

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

Sicherheitsdaten

wgk: 3
hs_code: 29147090
risk_code: 36/37/38
hazard_code: F,Xi
hazard_note: Flammable
safety_code: 24/25
hazard_class: IRRITANT, FLAMMABLE
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungThis intermediate, also known as (4-Fluorophenyl)acetone, presents as a dark yellow liquid. It is known to be insoluble in water. For best results, store in a tightly closed container in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. 4-Fluorophenylacetone is incompatible with strong oxidizing agents. This chemical is a combustible liquid.

Verwenden4-Fluorophenylacetone is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields. It is a haloarylacetone derivative used in a study of reversed enantiopreference of an ω-transaminase by a single-point mutation.