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2-Chloro-5-cyanophenylboronic acid

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Name

2-Chloro-5-cyanophenylboronic acid

EINECS N/A
CAS No. 936249-33-1 Density 1.414 g/cm3
PSA 64.25000 LogP -0.10852
Solubility N/A Melting Point N/A
Formula C7H5BClNO2 Boiling Point 370.8 °C at 760 mmHg
Molecular Weight 181.386 Flash Point 178 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 936249-33-1 (2-CHLORO-5-CYANOPHENYLBORONIC ACID) Hazard Symbols IrritantXi
Synonyms

[2-Chloro-5-cyanophenyl]boronicacid;[6-Chloro-3-cyano-phenyl]boronic acid;

 

2-Chloro-5-cyanophenylboronic acid Specification

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

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