Cyclohexylphenylketon

Cyclohexyl phenyl ketone

HCID 12837CAS 712-50-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(c1ccccc1)C1CCCCC1
InChIKey: BMFYCFSWWDXEPB-UHFFFAOYSA-N
Summenformel: C13H16O
Durchschnittliche Molmasse: 188,26 g/mol
Monoisotopische Masse: 188,12011513

Namen und Bezeichner

Bevorzugter Name: Cyclohexyl phenyl ketone
IUPAC: cyclohexyl(phenyl)methanone
Lokaler Name: Cyclohexylphenylketon
Englischer Name: Benzoylcyclohexane
Summenformel: C13H16O
Molmasse: 188.27

Namen und Synonyme

Cyclohexyl phenyl ketone712-50-5CyclohexylphenylketoneMethanone, cyclohexylphenyl-DTXSID5048182NSC-8180NU53987V8DTXCID1028156RefChem:580880211-923-5Cyclohexyl(phenyl)methanoneBenzoylcyclohexane

Weitere Namen anzeigen

usafkf-3BenzoylcyclohexanTIMTEC-BB SBB007832PHENYLCYCLOHEXYL KETONEketone,cyclohexylphenylCyclohexyl Phenyll Ketone

Phenyl cyclohexyl ketoneBenzoyl cyclohexaneCyclohexyl-phenyl-methanoneUSAF KF-3cyclohexylphenylmethanoneKETONE, CYCLOHEXYL PHENYLMFCD00001467Benzophenone, 1,2,3,4,5,6-hexahydro-

Datenbank-Bezeichner

CAS: 712-50-5
PubChem CID: 12837
DTXSID: DTXSID5048182
ChEMBL: CHEMBL3188506
UNII: 0NU53987V8
EC Number: 211-923-5
Nikkaji: J1.727B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 185

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index1608；1586.2

Physikochemische Eigenschaften

Schmelzpunkt: 55 · 55-57 °C (lit.)
Siedepunkt: 165 · 165-168°C 20mm
Dichte: 0.9671 · 0.9671 (rough estimate)
Brechungsindex: 1.5435 · 1.5435 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: -20 °C · -20°C Freezer, Under inert atmosphere
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
Farbe: Light Brown to Brown
Wasserlöslichkeit: 18.2 mg/L · 18.2mg/L at 20℃
BRN: 2046712 · 2046712
InChI: 1S/C13H16O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2
InChIKey: BMFYCFSWWDXEPB-UHFFFAOYSA-N
SMILES: O=C(C1CCCCC1)c2ccccc2
LogP: 3.7 at · 3.7 at 20℃
CAS Datenbank: 712 · 712-50-5(CAS DataBase Reference)
NIST chemische Informationen: Phenyl cyclohexyl ketone(712-50-5)
EPA chemische Informationen: Methanone, cyclohexylphenyl- (712-50-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

H411 (99.2%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 120 reports by companies from 2 notifications to the ECHA C&L Inventory.；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

Regulatory Information · 2 Einträge

Status: Active Update: 08-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/1898

Methanone, cyclohexylphenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAquatic Chronic 2 (99.2%)

Regulatorische Informationen

Regulatory Information · 2 Einträge

Status: Active Update: 08-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/1898

Methanone, cyclohexylphenyl-: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29143900
RTECS-Nr.: OB1760000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-37/39-26
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationMethanone, cyclohexylphenyl-: ACTIVE

Anwendungen · 1 Eintrag

VerwendenCyclohexyl phenyl ketone was used to investigate the crosslinked cyclohexyl phenyl compounds under thermal and aquathermal conditions. It was used to examine the effects of molecular changes in the benzophenone molecule on phototoxic behavior.