5-(4-Fluorophenyl)cyclohexane-1,3-dione
Grundinformationen
- CAS
55579-72-1- Standard-SMILES
O=C1CC(=O)CC(c2ccc(F)cc2)C1- InChIKey
LBTLJACXBCUFEF-UHFFFAOYSA-N- Summenformel
- C12H11FO2
- Durchschnittliche Molmasse
- 206,21 g/mol
- Monoisotopische Masse
- 206,07430775
Namen und Bezeichner
- Bevorzugter Name
- 5-(4-Fluorophenyl)cyclohexane-1,3-dione
- IUPAC
- 5-(4-fluorophenyl)cyclohexane-1,3-dione
- Englischer Name
- 5-(4-Fluorophenyl)cyclohexane-1,3-dione
- Summenformel
- C12H11FO2
- Molmasse
- 206.21
Namen und Synonyme
5-(4-fluorophenyl)cyclohexane-1,3-dione55579-72-15-(4-Fluorophenyl)-1,3-cyclohexanedioneDTXSID10352603RefChem:530377DTXCID40303668671-940-2MFCD001740371,3-Cyclohexanedione, 5-(4-fluorophenyl)-5-(4-fluoro-phenyl)-cyclohexane-1,3-dioneBionet2_000128orb3030976
Weitere Namen anzeigen
ST5320177539872_ALDRICHAO-710/25079009ASISCHEM C66301RARECHEM AR PA 00434-(3,5-Dioxocyclohex-1-yl)fluorobenzene5-(4-Fluoroophenyl)-1,3-cyclohexanedione
SCHEMBL1780602CHEBI:194806LBTLJACXBCUFEF-UHFFFAOYSA-NHMS1364F18Fr13087ALBB-015307SBB054232STK415090
Datenbank-Bezeichner
- CAS
55579-72-1- PubChem CID
- 730136
- DTXSID
DTXSID10352603- ChEBI
CHEBI:194806- EC Number
- 671-940-2
- Nikkaji
- J3.359.042C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 34,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 251
Physikochemische Eigenschaften
- Schmelzpunkt
- 186 · 186-189 °C(lit.)
- Siedepunkt
- 353.8 · 353.8±42.0 °C(Predicted)
- Dichte
- 1.228 · 1.228±0.06 g/cm3(Predicted)
- pka
- 4.9 · 4.90±0.20(Predicted)
- Aggregatzustand
- crystalline powder
- Farbe
- Yellow
- InChI
- 1S/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2
- InChIKey
- LBTLJACXBCUFEF-UHFFFAOYSA-N
- SMILES
- Fc1ccc(cc1)C2CC(=O)CC(=O)C2
- CAS Datenbank
- 55579 · 55579-72-1(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 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 CategoriesAcute Tox. 4 (50%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (50%)；STOT SE 3 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2914790090
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anbieter34 Anbieter
Aladdin Scientific[email protected]
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