3-(BENZYLOXY)CYCLOBUTANE-1,1-DICARBOXYLIC ACID

The 1,1-Cyclobutanedicarboxylicacid, 3-(phenylmethoxy)-, with the CAS registry number 84182-46-7, is also known as 3-(Phenylmethoxy)-1,1-cyclobutanedicarboxylic acid. This chemical's molecular formula is C₁₃H₁₄O₅ and molecular weight is 250.25. What's more, its systematic name is 3-(benzyloxy)cyclobutane-1,1-dicarboxylic acid.

Physical properties of 1,1-Cyclobutanedicarboxylicacid, 3-(phenylmethoxy)- are: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.87; (4)ACD/LogD (pH 7.4): -2.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 61.83 Å²; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 62.15 cm³; (15)Molar Volume: 182.6 cm³; (16)Polarizability: 24.63×10^-24cm³; (17)Surface Tension: 62.4 dyne/cm; (18)Density: 1.36 g/cm³; (19)Flash Point: 181 °C; (20)Enthalpy of Vaporization: 76.63 kJ/mol; (21)Boiling Point: 465.7 °C at 760 mmHg; (22)Vapour Pressure: 1.8E-09 mmHg at 25°C.

Preparation of 1,1-Cyclobutanedicarboxylicacid, 3-(phenylmethoxy)-: this chemical can be prepared by 3-benzyloxy-cyclobutane-1,1-dicarboxylic acid diethyl ester by heating. This reaction will need reagent KOH and solvent aq. ethanol with the reaction time of 1.5 hours. The yield is about 92%.

Uses of 1,1-Cyclobutanedicarboxylicacid, 3-(phenylmethoxy)-: it can be used to produce 3-benzyloxy-cyclobutanecarboxylic acid at the temperature of 215 °C. The yield is about 88.6%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C2(C(=O)O)CC(OCc1ccccc1)C2
(2)InChI: InChI=1S/C13H14O5/c14-11(15)13(12(16)17)6-10(7-13)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,16,17)
(3)InChIKey: LYRCCQROQBVCRV-UHFFFAOYSA-N