5-(4-Fluorophenyl)cyclohexane-1,3-dione
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Basic information
- CAS
55579-72-1- Standard SMILES
O=C1CC(=O)CC(c2ccc(F)cc2)C1- InChIKey
LBTLJACXBCUFEF-UHFFFAOYSA-N- Molecular formula
- C12H11FO2
- Average molar mass
- 206.21 g/mol
- Monoisotopic mass
- 206.07430775
Names & identifiers
- Preferred name
- 5-(4-Fluorophenyl)cyclohexane-1,3-dione
- IUPAC
- 5-(4-fluorophenyl)cyclohexane-1,3-dione
- English name
- 5-(4-Fluorophenyl)cyclohexane-1,3-dione
- Molecular formula
- C12H11FO2
- Molecular weight
- 206.21
Names & synonyms
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
Show more names
ST5320177539872_ALDRICHAO-710/25079009ASISCHEM C66301RARECHEM AR PA 00434-(3,5-Dioxocyclohex-1-yl)fluorobenzene5-(4-Fluoroophenyl)-1,3-cyclohexanedione
SCHEMBL1780602CHEBI:194806LBTLJACXBCUFEF-UHFFFAOYSA-NHMS1364F18Fr13087ALBB-015307SBB054232STK415090
Database identifiers
- CAS
55579-72-1- PubChem CID
- 730136
- DTXSID
DTXSID10352603- ChEBI
CHEBI:194806- EC Number
- 671-940-2
- Nikkaji
- J3.359.042C
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 251
Physicochemical properties
- Melting point
- 186 · 186-189 °C(lit.)
- Boiling point
- 353.8 · 353.8±42.0 °C(Predicted)
- Density
- 1.228 · 1.228±0.06 g/cm3(Predicted)
- pka
- 4.9 · 4.90±0.20(Predicted)
- form
- crystalline powder
- color
- 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 DataBase Reference
- 55579 · 55579-72-1(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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.
Hazard information
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%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2914790090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
Chemistry & industry
Applications
Uses5-(4-Fluorophenyl)-1,3-cyclohexanedione is a cyclohexane-1,3-dione derivative.
General Description5-(4-Fluorophenyl)-1,3-cyclohexanedione is a cyclohexane-1,3-dione derivative.
Additional notes
DefinitionChEBI: 5-(4-Fluorophenyl)cyclohexane-1,3-dione is an organofluorine compound.
Related reactions
7 records
Compound notes
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