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| CAS No.: | 85-99-4 |
|---|---|
| Name: | 2'-Benzoylacetanilide |
| Molecular Structure: | |
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| Formula: | C15H13NO2 |
| Molecular Weight: | 239.274 |
| Synonyms: | Acetanilide,2'-benzoyl- (6CI,8CI);2-Acetamidobenzophenone;2-Acetylaminobenzophenone;2'-Benzoylacetanilide;N-(o-Benzoylphenyl)acetamide;NSC 126369;acetamide, N-(2-benzoylphenyl)-; |
| Density: | 1.192 g/cm3 |
| Melting Point: | 87 °C |
| Boiling Point: | 477 °C at 760 mmHg |
| Flash Point: | 196.2 °C |
| Appearance: | light yellow powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 46.17000 |
| LogP: | 2.94900 |
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Specification
The Acetamide,N-(2-benzoylphenyl)-, with the CAS registry number 85-99-4, has the systematic name and IUPAC name of N-(2-benzoylphenyl)acetamide. It is a kind of light yellow powder, and the molecular formula of the chemical is C15H13NO2.
The characteristics of Acetamide,N-(2-benzoylphenyl)- are as followings: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.16; (4)ACD/LogD (pH 7.4): 3.16; (5)ACD/BCF (pH 5.5): 149.55; (6)ACD/BCF (pH 7.4): 149.55; (7)ACD/KOC (pH 5.5): 1254.08; (8)ACD/KOC (pH 7.4): 1254.08; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 37.38 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 70.31 cm3; (15)Molar Volume: 200.6 cm3; (16)Polarizability: 27.87×10-24cm3; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.192 g/cm3; (19)Flash Point: 196.2 °C; (20)Enthalpy of Vaporization: 74.08 kJ/mol; (21)Boiling Point: 477 °C at 760 mmHg; (22)Vapour Pressure: 2.92E-09 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Nc2ccccc2C(=O)c1ccccc1)C
(2)InChI: InChI=1/C15H13NO2/c1-11(17)16-14-10-6-5-9-13(14)15(18)12-7-3-2-4-8-12/h2-10H,1H3,(H,16,17)
(3)InChIKey: MRXZRJQRQWTKIX-UHFFFAOYAB
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 600mg/kg (600mg/kg) | French Demande Patent Document. Vol. #2563M, |