N-(4-Fluorobenzyl)-3-oxobutanamide
Basic information
- CAS
116475-94-6- Standard SMILES
CC(=O)CC(=O)NCc1ccc(F)cc1- InChIKey
KXWOJMGFAXNTEB-UHFFFAOYSA-N- Molecular formula
- C11H12FNO2
- Average molar mass
- 209.22 g/mol
- Monoisotopic mass
- 209.08520679
Names & identifiers
- Preferred name
- N-(4-Fluorobenzyl)-3-oxobutanamide
- IUPAC
- N-[(4-fluorophenyl)methyl]-3-oxobutanamide
- English name
- CHEMBRDG-BB 5276144
- Molecular formula
- C11H12FNO2
- Molecular weight
- 209.22
Names & synonyms
N-(4-FLUOROBENZYL)-3-OXOBUTANAMIDE116475-94-6N-[(4-fluorophenyl)methyl]-3-oxobutanamideMFCD00811434Butanamide, N-[(4-fluorophenyl)methyl]-3-oxo-CCG-5362CBMicro_016487SCHEMBL23933006DTXSID80354891AKOS000166077BS-35619BIM-0016353.P001
Show more names
CHEMBRDG-BB 5276144UKRORGSYN-BB BBV-055765N-(4-fluorobenzyl)-3-oxobutanamide(SALTDATA: FREE)
DB-188433CS-0441541N-[(4-fluorophenyl)methyl]-3-oxo-butanamideN-(4-Fluorobenzyl)-3-oxobutanamide, AldrichCPRF314010SR-01000202933SR-01000202933-1
Database identifiers
- CAS
116475-94-6- PubChem CID
- 786180
- DTXSID
DTXSID80354891
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 46.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Boiling point
- 404.5 · 404.5±35.0 °C(Predicted)
- Density
- 1.168 · 1.168±0.06 g/cm3(Predicted)
- pka
- 11.55 · 11.55±0.46(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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