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CAS No.: | 85968-72-5 |
---|---|
Name: | N-Acetoacetyl cresidine |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C12H15O3N |
Molecular Weight: | 221.256 |
Synonyms: | N-(2-methoxy-5-methyl-phenyl)-3-oxo-butanamide;ACETOACET-P-CRESIDINE;N-Acetoacet Cresidine;butanamide, N-(2-methoxy-5-methylphenyl)-3-oxo-; |
Density: | 1.146 g/cm3 |
Melting Point: | 82 °C(Solv: ethanol (64-17-5)) |
Boiling Point: | 376 °C at 760 mmHg |
Flash Point: | 181.2 °C |
PSA: | 55.40000 |
LogP: | 1.99420 |
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The N-Acetoacetyl cresidine with the CAS number 85968-72-5 is also called butanamide, N-(2-methoxy-5-methylphenyl)-3-oxo-. Both the systematic name and IUPAC name are N-(2-methoxy-5-methylphenyl)-3-oxobutanamide. Its molecular formula is C12H15O3N.
The properties of the chemical are: (1)ACD/LogP: 1.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.21; (4)ACD/LogD (pH 7.4): 1.2; (5)ACD/BCF (pH 5.5): 4.86; (6)ACD/BCF (pH 7.4): 4.83; (7)ACD/KOC (pH 5.5): 107.89; (8)ACD/KOC (pH 7.4): 107.29; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.61Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 61.32 cm3; (15)Molar Volume: 192.9 cm3; (16)Polarizability: 24.31×10-24cm3; (17)Surface Tension: 41.5 dyne/cm; (18)Enthalpy of Vaporization: 62.36 kJ/mol; (19)Vapour Pressure: 7.46×10-6 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C)CC(=O)Nc1cc(ccc1OC)C
(2)InChI: InChI=1/C12H15NO3/c1-8-4-5-11(16-3)10(6-8)13-12(15)7-9(2)14/h4-6H,7H2,1-3H3,(H,13,15)
(3)InChIKey: BZKDEDRZTISGLD-UHFFFAOYAW