Basic information
- CAS
55579-69-6- Standard SMILES
O=C1CC(=O)CC(c2ccc(C(F)(F)F)cc2)C1- InChIKey
HBUZHLJGLPSVNC-UHFFFAOYSA-N- Molecular formula
- C13H11F3O2
- Average molar mass
- 256.22 g/mol
- Monoisotopic mass
- 256.07111425
Names & identifiers
- Preferred name
- 5-[4-(Trifluoromethyl)phenyl]-1,3-cyclohexanedione
- IUPAC
- 5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione
- English name
- 5-(4-Trifluoromethyl-phenyl)-cyclohexane-1,3-dione
- Molecular formula
- C13H11F3O2
- Molecular weight
- 256.22
Names & synonyms
55579-69-65-[4-(Trifluoromethyl)phenyl]-1,3-cyclohexanedione5-(4-(Trifluoromethyl)phenyl)-1,3-cyclohexanedioneRefChem:2997795-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione5-(4-(TRIFLUOROMETHYL)PHENYL)CYCLOHEXANE-1,3-DIONE5-(4-trifluoromethylphenyl)-1,3-cyclohexanedione5-(4-TRIFLUOROMETHYL-PHENYL)-CYCLOHEXANE-1,3-DIONEMFCD001047941,3-Cyclohexanedione, 5-[4-trifluoromethylphenyl]-SCHEMBL5329450CHEMBL1938993
Show more names
DTXSID50344749CS-D0086SBB055317AKOS017547680DB-090859F0681111,3-Cyclohexanedione, 5-[4-(trifluoromethyl)phenyl]-5-[4-(Trifluoromethyl)phenyl]-1,3-cyclohexanedione #
Database identifiers
- CAS
55579-69-6- PubChem CID
- 599127
- DTXSID
DTXSID50344749- ChEMBL
CHEMBL1938993
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 325
Physicochemical properties
- Boiling point
- 363.7 · 363.7±42.0 °C(Predicted)
- Density
- 1.299 · 1.299±0.06 g/cm3(Predicted)
- pka
- 4.74 · 4.74±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H400
- Precautionary statements
- 501 · P501-P273-P270-P264-P280-P302+P352-P391-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
- HS Code
- 2914790090 · 2914790090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2914790090
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H302-H315-H319-H400
- Precautionary statements
- P501-P273-P270-P264-P280-P302+P352-P391-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
Chemistry & industry
Suppliers12 total
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
嘉兴市浙嘉生物科技有限公司0573-85609002 · [email protected]
华诺医药科技(广西)有限公司13005928603 · [email protected]
杭州博洛科生物科技有限公司13757158499; 13757158499 · [email protected]
上海弘敏医药科技有限公司13651987816 · [email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
江苏法安德医药科技有限公司18168426372 · [email protected]
湖北省善乐兴生物科技有限公司18321145570 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
Related reactions
4 records
Compound notes
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