Benzoic acid,4-borono-3-chloro-, 1-methyl ester (603122-80-1)

The CAS register number of Methyl 4-borono-3-chlorobenzoate is 603122-80-1. It also can be called as Benzoic acid,4-borono-3-chloro-, 1-methyl ester and the systematic name about this chemical is [2-chloro-4-(methoxycarbonyl)phenyl]boronic acid. The molecular formula about this chemical is C₈H₈BClO₄ and molecular weight is 214.41. It belongs to the following product categories, such as Blocks; BoronicAcids and so on.

Physical properties about Methyl 4-borono-3-chlorobenzoate are: (1)ACD/LogP: 1.97; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 28; (5)ACD/BCF (pH 7.4): 14; (6)ACD/KOC (pH 5.5): 380; (7)ACD/KOC (pH 7.4): 193; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 66.76Ų; (12)Index of Refraction: 1.551; (13)Molar Refractivity: 49.228 cm³; (14)Molar Volume: 154.242 cm³; (15)Polarizability: 19.516x10^-24cm³; (16)Surface Tension: 51.256 dyne/cm; (17)Enthalpy of Vaporization: 67.041 kJ/mol; (18)Boiling Point: 386.643 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: OB(O)c1ccc(cc1Cl)C(=O)OC
(2)InChI: InChI=1/C8H8BClO4/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,12-13H,1H3
(3)InChIKey: ITEQHBSWRMYSRP-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H8BClO4/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,12-13H,1H3
(5)Std. InChIKey: ITEQHBSWRMYSRP-UHFFFAOYSA-N