3-BENZYLOXYCARBONYLPHENYLBORONIC ACID

The Benzoic acid,3-borono-, 1-(phenylmethyl) ester, with CAS registry number 380430-52-4, belongs to the following product categories: (1)Blocks; (2)Boronic Acids; (3)Carboxes. It has the systematic name of {3-[(benzyloxy)carbonyl]phenyl}boronic acid. And the chemical formula of this chemical is C₁₄H₁₃BO₄.

Physical properties of Benzoic acid,3-borono-, 1-(phenylmethyl) ester: (1)ACD/LogP: 3.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.34; (4)ACD/LogD (pH 7.4): 3.17; (5)ACD/BCF (pH 5.5): 202.18; (6)ACD/BCF (pH 7.4): 136.38; (7)ACD/KOC (pH 5.5): 1553.41; (8)ACD/KOC (pH 7.4): 1047.85; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 69.11 cm³; (15)Molar Volume: 203 cm³; (16)Polarizability: 27.39×10^-24cm³; (17)Surface Tension: 53.6 dyne/cm; (18)Density: 1.26 g/cm³; (19)Flash Point: 235.7 °C; (20)Enthalpy of Vaporization: 76.69 kJ/mol; (21)Boiling Point: 466.2 °C at 760 mmHg; (22)Vapour Pressure: 1.72E-09 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Benzoic acid,3-borono-, 1-(phenylmethyl) ester irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccccc1)c2cccc(B(O)O)c2
(2)InChI: InChI=1/C14H13BO4/c16-14(19-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(17)18/h1-9,17-18H,10H2
(3)InChIKey: JJEBLYAGYRLJRG-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C14H13BO4/c16-14(19-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(17)18/h1-9,17-18H,10H2
(5)Std. InChIKey: JJEBLYAGYRLJRG-UHFFFAOYSA-N