4-Phenylcyclohexanon

4-Phenylcyclohexanone

HCID 78605CAS 4894-75-1

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Grundinformationen

Standard-SMILES: O=C1CCC(c2ccccc2)CC1
InChIKey: YKAYMASDSHFOGI-UHFFFAOYSA-N
Summenformel: C12H14O
Durchschnittliche Molmasse: 174,24 g/mol
Monoisotopische Masse: 174,10446507

Namen und Bezeichner

Bevorzugter Name: 4-Phenylcyclohexanone
IUPAC: 4-phenylcyclohexan-1-one
Lokaler Name: 4-Phenylcyclohexanon
Englischer Name: 4-Phenylcyclohexanone
Summenformel: C12H14O
Molmasse: 174.24

Namen und Synonyme

4-Phenylcyclohexanone4894-75-1Cyclohexanone, 4-phenyl-EINECS 225-517-0DTXSID80197644NSC 28473RefChem:526418DTXCID40120135225-517-04-phenylcyclohexan-1-one4-phenyl-1-cyclohexanone4-phenyl-cyclohexanone

Weitere Namen anzeigen

TIMTEC-BB SBB008578Phenylcyclohexanone4-Phenylcyclohexanone>4-Phenylcyclohexanone 98%4-Phenylcyclohexane-1-one4-Phenylcyclohexanone, 99%+4-PHENYLCYCLOHEXANONE, 98+%

MFCD000016414-phenylcyclo-hexanone4-Phenylcyclohexanone; NSC 284734-Phenyl-1-cyclohexanone; 4-Phenylcyclohexanone; NSC 28473;NSC28473Enamine_0054964-phenyl-cyclohexan-1-oneSCHEMBL76840

Datenbank-Bezeichner

CAS: 4894-75-1
PubChem CID: 78605
DTXSID: DTXSID80197644
EC Number: 225-517-0
Nikkaji: J80.919E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 170

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Aromatic Ketones

SpringerMaterials PropertiesChemical structure

Vapor Pressure0.00233 [mmHg]

Physical DescriptionWhite or cream powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 73 · 73-77 °C (lit.)
Siedepunkt: 158 · 158-160°C 16mm
Dichte: 0.97 g/cm3 · 0.97 g/cm3 (25℃)
Brechungsindex: 1.5363 · 1.5363 (estimate)
Flammpunkt: 100 °C · 100°C
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Methanol
Aggregatzustand: Crystalline Powder
Farbe: White to off-white
Wasserlöslichkeit: slightly soluble
BRN: 2045904 · 2045904
InChI: InChI=1S/C12H14O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKey: YKAYMASDSHFOGI-UHFFFAOYSA-N
SMILES: C1(=O)CCC(C2=CC=CC=C2)CC1
CAS Datenbank: 4894 · 4894-75-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationCyclohexanone, 4-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

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

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29143900
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Phenylcyclohexanone is used in the synthesis of CCR2 antagonists for the treatment of rheumatoid arthritis, atherosclerosis and other disease states. Also used in the preparation of coumarins via dehydrogenation and Heck coupling reactions.