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CAS No.: | 103918-73-6 |
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Name: | 2-Phenylthio-5-propionylphenylacetic acid |
Molecular Structure: | |
Formula: | C17H16O3S |
Molecular Weight: | 300.378 |
Synonyms: | 2-Phenylthio-5-propionyl phenyl acetic acid(Zaltoprofen intermediate); |
Density: | 1.269 g/cm3 |
Boiling Point: | 499.414 °C at 760 mmHg |
Flash Point: | 255.837 °C |
PSA: | 79.67000 |
LogP: | 4.05760 |
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The 2-Phenylthio-5-propionylphenylacetic acid, with the CAS registry number 103918-73-6, is also known as Benzeneacetic acid, 5-(1-oxopropyl)-2-(phenylthio)-. This chemical's molecular formula is C17H16O3S and molecular weight is 300.37. What's more, its systematic name is called [2-(Phenylsulfanyl)-5-propionylphenyl]acetic acid.
Physical properties about 2-Phenylthio-5-propionylphenylacetic acid are: (1)ACD/LogP: 4.074; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.57; (4)ACD/LogD (pH 7.4): 0.84; (5)ACD/BCF (pH 5.5): 23.12; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 123.35; (8)ACD/KOC (pH 7.4): 2.29; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 79.67 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 84.383 cm3; (15)Molar Volume: 236.769 cm3; (16)Polarizability: 33.452×10-24 cm3; (17)Surface Tension: 58.20 dyne/cm; (18)Density: 1.269 g/cm3; (19)Flash Point: 255.837 °C; (20)Enthalpy of Vaporization: 80.856 kJ/mol; (21)Boiling Point: 499.414 °C at 760 mmHg; (22) Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CCC(=O)c1ccc(c(c1)CC(=O)O)Sc2ccccc2
(2) InChI: InChI=1S/C17H16O3S/c1-2-15(18)12-8-9-16(13(10-12)11-17(19)20)21-14-6-4-3-5-7-14/h3-10H,2,11H2,1H3,(H,19,20)
(3) InChIKey: OIDXFJQJYOGXHS-UHFFFAOYSA-N