Basic information
- CAS
478162-62-8- Standard SMILES
O=C(O)CCC(=O)c1c(F)cccc1F- InChIKey
ZZKJZIUCLOKLOT-UHFFFAOYSA-N- Molecular formula
- C10H8F2O3
- Average molar mass
- 214.16 g/mol
- Monoisotopic mass
- 214.04415056
Names & identifiers
- Preferred name
- 4-(2,6-Difluorophenyl)-4-oxobutyric acid
- IUPAC
- 4-(2,6-difluorophenyl)-4-oxobutanoic acid
- English name
- 4-(2,6-Difluorophenyl)-4-oxobutyric acid
- Molecular formula
- C10H8F2O3
- Molecular weight
- 214.17
Names & synonyms
478162-62-84-(2,6-DIFLUOROPHENYL)-4-OXOBUTYRIC ACID4-(2,6-difluorophenyl)-4-oxobutanoic acidMFCD01320111DTXSID70620936Posaconazole Impurity 254SCHEMBL2088179ZZKJZIUCLOKLOT-UHFFFAOYSA-NAKOS0109099774-(2,6-difluorophenyl)-4-oxo-butanoic acidEN300-3064624-(2,6-DIFLUOROPHENYL)-4-OXOBUTYRICACID
Show more names
Posaconazole Impurity 2052,6-Difluoro-γ-oxobenzenebutanoic acid2,6-Difluoro-γ-oxobenzenebutanoic acidBenzenebutanoic acid, 2,6-difluoro-γ-oxo-
F207206Z838955656
Database identifiers
- CAS
478162-62-8- PubChem CID
- 21964516
- DTXSID
DTXSID70620936
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 245
Physicochemical properties
- Boiling point
- 353.2 · 353.2±32.0 °C(Predicted)
- Density
- 1.363 · 1.363±0.06 g/cm3(Predicted)
- pka
- 4.21 · 4.21±0.17(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers5 total
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
联化昂健医药科技（上海）有限公司18918657159 · [email protected]
联化昂健医药科技（上海）有限公司+86-18918657159; +86-18918657159 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
16 records
Compound notes
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