Basic information
- CAS
352-24-9- Standard SMILES
CCOC(=O)CC(=O)C(F)F- InChIKey
CBDPWKVOPADMJC-UHFFFAOYSA-N- Molecular formula
- C6H8F2O3
- Average molar mass
- 166.12 g/mol
- Monoisotopic mass
- 166.04415044
Names & identifiers
- Preferred name
- Butanoic acid, 4,4-difluoro-3-oxo-, ethyl ester
- IUPAC
- ethyl 4,4-difluoro-3-oxobutanoate
- English name
- Ethyl 4,4-difluoro-3-oxobutanoate
- Molecular formula
- C6H8F2O3
- Molecular weight
- 166.12
Names & synonyms
352-24-9Ethyl 4,4-difluoroacetoacetateEthyl difluoroacetoacetateButanoic acid, 4,4-difluoro-3-oxo-, ethyl esterEINECS 206-519-0DTXSID2059851RefChem:122107DTXCID1038957ethyl 4,4-difluoro-3-oxobutanoateEthyl 4,4-difluoro-3-oxobutyrateMFCD000392774,4-Difluoroacetoacetic Acid Ethyl Ester
Show more names
AKOS B016254AKOS MSC-0700Ethyl 4,4-difluorocART-CHEM-BB B016254Difluoro aceto acetat4-difluoro-3-oxobutanoate4,4-Difluoroacylacidester
4,4-Difluoro-3-oxobutanoic acid ethyl esterFD2057AKOS0003057904,4-difluoro-3-oxo-butyric acid ethyl esterE10184,4-difluoro-3-oxo-butanoic acid ethyl esterEthyl 4,4-Difluoro-3-oxobutyrate; 4,4-Difluoro-3-oxo-butanoic Acid Ethyl Ester; 4,4-Difluoro-3-oxo-butyric Acid Ethyl Ester; 4,4-Difluoro-3-oxobutanoic Acid Ethyl Ester; Ethyl 4,4-Difluoro-3-oxobutanoate;ethyl 4,
Database identifiers
- CAS
352-24-9- PubChem CID
- 67697
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 156
Experimental & physicochemical properties
SpringerMaterials Properties19F nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- -46 °C · -46°C(lit.)
- Boiling point
- 162 °C · 162 °C
- Density
- 1 · 1,61 g/cm3
- refractive index
- 1.407 · 1.407
- Flash point
- 68 ℃ · 68℃
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- clear liquid
- pka
- 8.61 · 8.61±0.46(Predicted)
- color
- Colorless to Almost colorless
- InChI
- InChI=1S/C6H8F2O3/c1-2-11-5(10)3-4(9)6(7)8/h6H,2-3H2,1H3
- InChIKey
- CBDPWKVOPADMJC-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)CC(=O)C(F)F
- CAS DataBase Reference
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
H226 (16.3%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (16.3%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 1993
- hs_code
- 2918300090
- risk_code
- 10-36/37/38-36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xi
- hazard_note
- Flammable
- safety_code
- 26-36/37/39
- hazard_class
- 3
- Hazard statements
- H315-H319-H226
- Precautionary statements
- P305+P351+P338-P210-P280a-P303+P361+P353-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanoic acid, 4,4-difluoro-3-oxo-, ethyl ester: ACTIVE
Applications
UsesEthyl 4,4-Difluoroacetoacetate is an intermediate used for the synthesis of pharmaceuticals such as potassium channel activators and β-alanine derived GABA-T antagonists.
UsesEthyl 4,4-difluoro-3-oxobutanoate is an intermediate used for the synthesis of pharmaceuticals such as potassium channel activators and β-alanine derived GABA-T antagonists.
Upstream & downstream products
Downstream products
Suppliers100 total
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
济南万兴达新材料科技有限公司0531-88064106 18253116016 · [email protected]
济南中蓝化工有限公司15169176553; 15169176553 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
Related reactions
37 records
Compound notes
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