4'-Fluorobutyrophenone
Basic information
- CAS
582-83-2- Standard SMILES
CCCC(=O)c1ccc(F)cc1- InChIKey
QHDXPJMOWRLLRV-UHFFFAOYSA-N- Molecular formula
- C10H11FO
- Average molar mass
- 166.19 g/mol
- Monoisotopic mass
- 166.07939319
Names & identifiers
- Preferred name
- 4'-Fluorobutyrophenone
- IUPAC
- 1-(4-fluorophenyl)butan-1-one
- English name
- 1-(4-Fluoro-phenyl)-butan-1-one
- Molecular formula
- C10H11FO
- Molecular weight
- 166.19
Names & synonyms
582-83-24'-Fluorobutyrophenone1-(4-Fluorophenyl)-1-butanoneEINECS 209-492-3DTXSID80206947RefChem:506121DTXCID10129438209-492-31-(4-fluorophenyl)butan-1-one1-Butanone, 1-(4-fluorophenyl)-MFCD000179671-(4-FLUORO-PHENYL)-BUTAN-1-ONE
Show more names
2-methyl-1-propen-1-ol4'-Fluorobutyrophenone 98%p-Fluorophenylpropyl ketone
Butyrophenone, 4'-fluoro-p-FluorobutyrophenoneKVK5KVB8HJSCHEMBL980611orb1220965orb1303911SCHEMBL1537808SCHEMBL2490498
Database identifiers
- CAS
582-83-2- PubChem CID
- 68498
- DTXSID
DTXSID80206947- UNII
- KVK5KVB8HJ
- EC Number
- 209-492-3
- Nikkaji
- J100.251A
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Melting point
- 38 °C · 38 °C
- Boiling point
- 102 °C · 102 °C
- Density
- 1.05 · 1.050±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Water Solubility
- Insoluble in water.
- CAS DataBase Reference
- 582 · 582-83-2(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- 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.
GHS classification
GHS Classification
Warning
H302 (93.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 72 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (93.1%)
Safety data
- hs_code
- 2914790090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Pharmacology
Metabolism/Metabolites4'-Fluorobutyrophenone is a known human metabolite of bromperidol.
Applications
Uses4'-fluorobutyrophenone derivatives is used in the preparation of its derivatives that includes haloperidol, haloanisone, triperidol, methylperidide, haloperidide and dipiperone.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
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Related reactions
6 records
Compound notes
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