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CAS No.: | 6633-37-0 |
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Name: | 3,5-diacetamido-4-methyl-benzoic acid |
Molecular Structure: | |
Formula: | C12H14N2O4 |
Molecular Weight: | 250.254 |
Synonyms: | NSC 56685;3,5-Bis(acetylamino)-4-methylbenzoic acid;3,5-Diacetamido-4-methyl-benzoic acid; |
Density: | 1.357 g/cm3 |
Boiling Point: | 533.7 °C at 760 mmHg |
Flash Point: | 276.6 °C |
PSA: | 95.50000 |
LogP: | 1.75600 |
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The Benzoic acid,3,5-bis(acetylamino)-4-methyl-, with the CAS registry number 6633-37-0, is also known as 3,5-Diacetamido-4-methyl-benzoic acid. This chemical's molecular formula is C12H14N2O4 and molecular weight is 250.25. What's more, its systematic name is 3,5-Bis(acetylamino)-4-methylbenzoic acid.
Physical properties of Benzoic acid,3,5-bis(acetylamino)-4-methyl- are: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.33; (4)ACD/LogD (pH 7.4):; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.13; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.92 Å2; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 66.55 cm3; (15)Molar Volume: 184.4 cm3; (16)Polarizability: 26.38×10-24 cm3; (17)Surface Tension: 60.6 dyne/cm; (18)Density: 1.357 g/cm3; (19)Flash Point: 276.6 °C; (20)Enthalpy of Vaporization: 85.23 kJ/mol; (21)Boiling Point: 533.7 °C at 760 mmHg; (22)Vapour Pressure: 3.21E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1cc(cc(NC(=O)C)c1C)C(=O)O)C
(2)InChI: InChI=1S/C12H14N2O4/c1-6-10(13-7(2)15)4-9(12(17)18)5-11(6)14-8(3)16/h4-5H,1-3H3,(H,13,15)(H,14,16)(H,17,18)
(3)InChIKey: ZXAUYBGQWXDAOO-UHFFFAOYSA-N