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959-66-0

Basic Information
CAS No.: 959-66-0
Name: 2-BENZOYLACETANILIDE
Article Data: 64
Molecular Structure:
Molecular Structure of 959-66-0 (2-BENZOYLACETANILIDE)
Formula: C15H13NO2
Molecular Weight: 239.274
Synonyms: Acetanilide,2-benzoyl- (6CI,7CI,8CI);2-Benzoylacetanilide;N-Phenylbenzoylacetamide;NSC210265;b-Oxo-N-phenylbenzenepropanamide;
EINECS: 203-150-7
Density: 1.205g/cm3
Melting Point: 106-108 °C(lit.)
Boiling Point: 473.6°Cat760mmHg
Flash Point: 194.5°C
Appearance: light yellow powder
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 46.17000
LogP: 2.97110
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  • 959-66-0         C15H13NO2           2-BENZOYLACETANILIDE

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Specification

The Benzenepropanamide, β-oxo-N-phenyl- is an organic compound with the formula C15H13NO2. The IUPAC name of this chemical is 3-oxo-N,3-diphenylpropanamide. With the CAS registry number 959-66-0, it is also named as 3-oxo-3-phenyl-N-phenylpropanamide. The product's categories are Amides; Carbonyl Compounds; Organic Building Blocks. Besides, it is a light yellow powder, which should be stored in a closed cool and dry place.

Physical properties about Benzenepropanamide, β-oxo-N-phenyl- are: (1)ACD/LogP: 2.56; (2)ACD/LogD (pH 5.5): 2.56; (3)ACD/LogD (pH 7.4): 2.55; (4)ACD/BCF (pH 5.5): 52; (5)ACD/BCF (pH 7.4): 51.14; (6)ACD/KOC (pH 5.5): 588.67; (7)ACD/KOC (pH 7.4): 579.03; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 37.38 Å2; (12)Index of Refraction: 1.624; (13)Molar Refractivity: 70.12 cm3; (14)Molar Volume: 198.4 cm3; (15)Polarizability: 27.79×10-24cm3; (16)Surface Tension: 51.4 dyne/cm; (17)Density: 1.205 g/cm3; (18)Flash Point: 194.5 °C; (19)Enthalpy of Vaporization: 73.67 kJ/mol; (20)Boiling Point: 473.6 °C at 760 mmHg; (21)Vapour Pressure: 3.9E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by isocyanatobenzene and 1-phenyl-ethanone. This reaction will need reagent LDA and solvent diethyl ether. The reaction time is 15 - 20 min with reaction temperature of -78 °C. The yield is about 98%.

Uses of Benzenepropanamide, β-oxo-N-phenyl-: it can be used to produce 4-Benzoyl-3-hydroxy-5-(N-phenylimino)-2(5H)-furanon by heating. It will need solvent diethyl ether with reaction time of 3 hours. The yield is about 91%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ccccc1)CC(=O)c2ccccc2
(2)InChI: InChI=1/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)
(3)InChIKey: XRZDIHADHZSFBB-UHFFFAOYAY
(4)Std. 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)
(5)Std. InChIKey: XRZDIHADHZSFBB-UHFFFAOYSA-N