3-Oxo-3-phenylpropionanilide
Basic information
- CAS
959-66-0- Standard SMILES
O=C(CC(=O)c1ccccc1)Nc1ccccc1- InChIKey
XRZDIHADHZSFBB-UHFFFAOYSA-N- Molecular formula
- C15H13NO2
- Average molar mass
- 239.27 g/mol
- Monoisotopic mass
- 239.09462866
Names & identifiers
- Preferred name
- 3-Oxo-3-phenylpropionanilide
- IUPAC
- 3-oxo-N,3-diphenylpropanamide
- English name
- 2-BENZOYLACETANILIDE
- Molecular formula
- C15H13NO2
- Molecular weight
- 239.27
Names & synonyms
959-66-03-Oxo-3-phenylpropionanilideF2F5R8VPP9NSC 210265EINECS 213-503-7NSC-210265DTXSID00242024RefChem:504684DTXCID00164515213-503-72-Benzoylacetanilide3-Oxo-N,3-diphenylpropanamide
Show more names
AKOS BBS-00000685Acetanilide BP/USPBenzoylacetoanilide2-BENZOYLACETOANILIDE2-Benzoylacetanilide 98%2-Benzoylacetanilide >N-PhenylbenzoylacetamideAcetylaniline Impurity 13-Oxo-3-phenylpropionanilid
BenzoylacetanilideMFCD00003084N-PhenylbenzoylacetamideBenzenepropanamide, .beta.-oxo-N-phenyl-3-oxo-3-phenyl-N-phenylpropanamideN,3-Diphenyl-3-oxopropionamideAcetamide,N-(2-benzoylphenyl)-N-Phenyl-beta-oxobenzenepropanamide
Database identifiers
- CAS
959-66-0- PubChem CID
- 70398
- DTXSID
DTXSID00242024- ChEMBL
CHEMBL1704955- UNII
- F2F5R8VPP9
- EC Number
- 213-503-7
- Nikkaji
- J151.180G
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 46.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 289
Experimental & physicochemical properties
Solubility29.5 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 106 · 106-108 °C (lit.)
- Boiling point
- 473.6 · 473.6±28.0 °C(Predicted)
- Density
- 1.205 · 1.205±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- solubility
- 25 mg/mL, · acetone: soluble25mg/mL, clear, colorless to faintly yellow
- pka
- 11.37 · 11.37±0.23(Predicted)
- form
- powder to crystal
- color
- White to Almost white
- InChI
- InChI=1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-15(18)16-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)
- InChIKey
- XRZDIHADHZSFBB-UHFFFAOYSA-N
- SMILES
- C(NC1=CC=CC=C1)(=O)CC(=O)C1=CC=CC=C1
- 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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 2
- rtecs
- AB4542950
- hs_code
- 2924.21.4500
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesAcetanilide can be used as a raw material for veterinary drugs (including fish drugs) to prepare intermediates chloroacetanilide and p-aminobenzenesulfonamide, and further to produce drugs such as "sulfadimethoxypyrimidine", "sulfamonomethoxypyrimidine", "sulfamethoxypyridazine", "sulfathiazole", "sulfamethylpyrimidine", and "sulfamethoxythiazole".
Uses2-Benzoylacetanilide reacts with [PtCl2(cod)] (cod=cyclo-octa-1,5-diene), cis-[PtCl2(PPh3)2] (PPh3= triphenylphosphine) and [PdCl2(bipy)] (bipy=2,2′-bipyridine) to yield metallalactam complexes.
General Description2-Benzoylacetanilide reacts with [PtCl2(cod)] (cod=cyclo-octa-1,5-diene), cis-[PtCl2(PPh3)2] (PPh3= triphenylphosphine) and [PdCl2(bipy)] (bipy=2,2′-bipyridine) to yield metallalactam complexes.
Upstream & downstream products
Downstream products
Related reactions
5 records
Compound notes
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