Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate

HCID 2760281

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Basic information

CAS: 106263-53-0
Standard SMILES: CCOC(=O)CC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HVHVSJPSNQIPEM-UHFFFAOYSA-N
Molecular formula: C12H11F3O3
Average molar mass: 260.21 g/mol
Monoisotopic mass: 260.06602869

Names & identifiers

Preferred name: Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate
IUPAC: ethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
English name: 3-Oxo-3-(4-trifluoromethylphenyl)propionic acid ethyl ester
Molecular formula: C12H11F3O3
Molecular weight: 260.21

Names & synonyms

106263-53-0Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoateethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoateDTXSID70375095RefChem:1084873DTXCID30326124Ethyl (4-trifluoromethylbenzoyl)acetate3-OXO-3-(4-TRIFLUOROMETHYLPHENYL)PROPIONIC ACID ETHYL ESTERMFCD03424818Ethyl 4-(trifluoromethyl)benzoylacetateAKOS005064019AC-7085

Show more names

Ethyl β-oxo-4-(trifluoromethyl)benzenepropanoateEthyl 3-(4-trifluoromethylphenyl)-3-oxopropionateEthyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoatETHYL Β-OXO-4-(TRIFLUOROMETHYL)-BENZENEPROPANOIC ACIDethyl β-oxo-4-(trifluoromethyl)-benzenepropanoic acid3-Oxo-3-(4-trifluoromethylphenyl)propanoic acid ethyl ester

SY003913ethyl 2-[4-(trifluoromethyl)benzoyl]acetateAM685Ethyl [4-(trifluoromethyl)benzoyl]acetateethyl 3-(4-trifluoromethyl-phenyl)-3-oxopropanoateSCHEMBL1349394SBB102279CS-W010149

Database identifiers

CAS: 106263-53-0
PubChem CID: 2760281
DTXSID: DTXSID70375095
Nikkaji: J2.267.606G

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 18
Formal charge: 0
Complexity: 304

Physicochemical properties

Boiling point: 248 · 248-249 °C(lit.)
Density: 1.27 g/mL · 1.270 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4880(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: liquid
pka: 9.09 · 9.09±0.25(Predicted)
color: Light yellow
InChI: 1S/C12H11F3O3/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3
InChIKey: HVHVSJPSNQIPEM-UHFFFAOYSA-N
SMILES: CCOC(=O)CC(=O)c1ccc(cc1)C(F)(F)F
CAS DataBase Reference: 106263 · 106263-53-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H332-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
PPE: Eyeshields, Gloves
Hazard Codes: F
WGK Germany: 3 · 3
HS Code: 2918300090 · 2918300090
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves
wgk: 3
hs_code: 2918300090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: F
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H312-H315-H319-H332-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Chemistry & industry

Applications · 1 item

UsesReactant for:In-catalyzed cycloisomerizationChiral Lewis base-catalyzed stereoselective reduction with trichlorosilane and waterGuanidine-catalyzed enantioselective Michael reactionsTransesterification reactionsIntermolecular coupling reactions