4-(Carboxymethyl)phenylboronic acid (90111-58-3)

The 4-(Carboxymethyl)phenylboronic acid, with CAS registry number 90111-58-3, has the systematic name of [4-(dihydroxyboranyl)phenyl]acetic acid. Besides this, it is also called Benzeneacetic acid, 4-borono-. And the chemical formula of this chemical is C₈H₉BO₄.

Physical properties of 4-(Carboxymethyl)phenylboronic acid: (1)ACD/LogP: 0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 3; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 77.76 Å²; (11)Index of Refraction: 1.571; (12)Molar Refractivity: 44.196 cm³; (13)Molar Volume: 134.436 cm³; (14)Polarizability: 17.52×10^-24cm³; (15)Surface Tension: 58.784 dyne/cm; (16)Enthalpy of Vaporization: 70.56 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)Cc1ccc(cc1)B(O)O
(2)InChI: InChI=1/C8H9BO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4,12-13H,5H2,(H,10,11)
(3)InChIKey: NFGJQVPDPIGBJE-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C8H9BO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4,12-13H,5H2,(H,10,11)
(5)Std. InChIKey: NFGJQVPDPIGBJE-UHFFFAOYSA-N