Boronic acid,B-(2-chloro-5-cyanophenyl)- (936249-33-1)

The 2-Chloro-5-cyanophenylboronic acid, with the CAS registry number 2-Chloro-5-cyanophenylboronic acid, has the systematic name and IUPAC name of (2-chloro-5-cyanophenyl)boronic acid. It belongs to the following product categories: Aryl; Cyano; Organoborons; Boronic acid. And the molecular formula of the chemical is C₇H₅BClNO₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.55; (4)ACD/LogD (pH 7.4): 0.93; (5)ACD/BCF (pH 5.5): 8.77; (6)ACD/BCF (pH 7.4): 2.1; (7)ACD/KOC (pH 5.5): 162.73; (8)ACD/KOC (pH 7.4): 38.94; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.25 Å²; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 42.68 cm³; (15)Molar Volume: 128.2 cm³; (16)Polarizability: 16.92×10^-24cm³; (17)Surface Tension: 59.7 dyne/cm; (18)Density: 1.41 g/cm³; (19)Flash Point: 178 °C; (20)Enthalpy of Vaporization: 65.17 kJ/mol; (21)Boiling Point: 370.8 °C at 760 mmHg; (22)Vapour Pressure: 3.75E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccc(C#N)cc1B(O)O
(2)InChI: InChI=1/C7H5BClNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,11-12H
(3)InChIKey: YNZXUVCJPQNYHR-UHFFFAOYAO