3-(2-CARBOXYVINYL)BENZENEBORONIC ACID

The 2-Propenoic acid,3-(3-boronophenyl)-, with CAS registry number 216144-91-1, belongs to the following product categories: (1)Blocks; (2)Boronic Acids; (3)Carboxes. It has the systematic name of (2E)-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid. This chemical should be kept cold. And the chemical formula of this chemical is C₉H₉BO₄.

Physical properties of 2-Propenoic acid,3-(3-boronophenyl)-: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.06; (4)ACD/LogD (pH 7.4): -1.7; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.19; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 48.73 cm³; (15)Molar Volume: 144.1 cm³; (16)Polarizability: 19.32×10^-24cm³; (17)Surface Tension: 59.2 dyne/cm; (18)Density: 1.33 g/cm³; (19)Flash Point: 228.4 °C; (20)Enthalpy of Vaporization: 75.19 kJ/mol; (21)Boiling Point: 454.1 °C at 760 mmHg; (22)Vapour Pressure: 4.91E-09 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 2-Propenoic acid,3-(3-boronophenyl)- 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(O)\C=C\c1cc(B(O)O)ccc1
(2)InChI: InChI=1/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)/b5-4+
(3)InChIKey: QCHIEOGZUMAQKI-SNAWJCMRBD
(4)Std. InChI: InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)/b5-4+
(5)Std. InChIKey: QCHIEOGZUMAQKI-SNAWJCMRSA-N