Fenoprofen (31879-05-7)

The Fenoprofen with the CAS number 31879-05-7 is also called benzeneacetic acid, α-methyl-3-phenoxy-. Both the systematic name and IUPAC name are 2-(3-phenoxyphenyl)propanoic acid. Its molecular formula is C₁₅H₁₄O₃. The EINECS registry number is 250-850-3.

The properties of the chemical are: (1)ACD/LogP: 3.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 0.75; (5)ACD/BCF (pH 5.5): 23.46; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 140.29; (8)ACD/KOC (pH 7.4): 2.37; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53Ų; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 68.44 cm³; (15)Molar Volume: 204.7 cm³; (16)Polarizability: 27.13×10^-24cm³; (17)Surface Tension: 46.7 dyne/cm; (18)Enthalpy of Vaporization: 66.41 kJ/mol; (19)Vapour Pressure: 1.71×10^-6 mmHg at 25°C.

Preparation: This chemical can be prepared by 2-(3-phenoxy-phenyl)-propionic acid methyl ester. This reaction needs reagent aq. NaOH, H₃O⁺ at Ambient temperature. The yield is 89%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(c2cc(Oc1ccccc1)ccc2)C
(2)InChI: InChI=1/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)
(3)InChIKey: RDJGLLICXDHJDY-UHFFFAOYAH

The toxicity data is as follows: