| Specification: |
This chemical is called 3-Benzyloxy-5-isopropoxybenzoic acid, and its systematic name is benzoic acid, 3-(1-methylethoxy)-5-(phenylmethoxy)-. With the molecular formula of C17H18O4, its molecular weight is 286.32. In addition, its CAS registry number is 852520-53-7.
Other characteristics of the 3-Benzyloxy-5-isopropoxybenzoic acid can be summarised as followings: (1)ACD/LogP: 4.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.01; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 48.53; (6)ACD/BCF (pH 7.4): 1.83; (7)ACD/KOC (pH 5.5): 203.29; (8)ACD/KOC (pH 7.4): 7.66; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.76 Å2; (13)Index of Refraction: 1.571; (14) Molar Refractivity: 80.25 cm3; (15)Molar Volume: 244 cm3; (16)Polarizability: 31.81×10-24cm3; (17)Surface Tension: 44.9 dyne/cm; (18)Density: 1.173 g/cm3; (19)Flash Point: 167.7 °C; (20)Enthalpy of Vaporization: 75.92 kJ/mol; (21)Boiling Point: 459.9 °C at 760 mmHg; (22)Vapour Pressure: 2.97E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)Oc1cc(cc(c1)OCc2ccccc2)C(=O)O
(2)InChI: InChI=1/C17H18O4/c1-12(2)21-16-9-14(17(18)19)8-15(10-16)20-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,18,19)
(3)InChIKey: YHRXMGQEVPNUIL-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C17H18O4/c1-12(2)21-16-9-14(17(18)19)8-15(10-16)20-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,18,19)
(5)Std. InChIKey: YHRXMGQEVPNUIL-UHFFFAOYSA-N
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![(C17H18O4) 3-[(1-Methylethyl)oxy]-5-[(phenylmethyl)oxy]benzoic acid](https://img.guidechem.com/structureimg/852520-53-7.gif)
