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2-Chloroquinoline-3-boronic acid

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Name

2-Chloroquinoline-3-boronic acid

EINECS N/A
CAS No. 128676-84-6 Density 1.428 g/cm3
PSA 53.35000 LogP 0.56800
Solubility N/A Melting Point 144-147℃
Formula C9H7BClNO2 Boiling Point 426.177 °C at 760 mmHg
Molecular Weight 207.424 Flash Point 211.544 °C
Transport Information N/A Appearance off-white solid
Safety 26-37 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 128676-84-6 (2-CHLOROQUINOLINE-3-BORONIC ACID) Hazard Symbols IrritantXi
Synonyms

Boronicacid, (2-chloro-3-quinolinyl)- (9CI);(2-Chloro-3-quinolinyl)boronic acid;(2-Chloroquinolin-3-yl)boronic acid;

 

2-Chloroquinoline-3-boronic acid Specification

The 2-Chloroquinoline-3-boronic acid, with the CAS registry number 128676-84-6, has the systematic name of (2-chloroquinolin-3-yl)boronic acid. It belongs to the following product categories: Boronic acid; Organoborons; Quinoline. And the molecular formula of the chemical is C9H7BClNO2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.3; (4)ACD/LogD (pH 7.4): -0.51; (5)ACD/BCF (pH 5.5): 3.7; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 53.25; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 31.35 Å2; (13)Index of Refraction: 1.657; (14)Molar Refractivity: 53.47 cm3; (15)Molar Volume: 145.2 cm3; (16)Polarizability: 21.19×10-24cm3; (17)Surface Tension: 62.9 dyne/cm; (18)Density: 1.42 g/cm3; (19)Flash Point: 211.5 °C; (20)Enthalpy of Vaporization: 71.78 kJ/mol; (21)Boiling Point: 426.2 °C at 760 mmHg; (22)Vapour Pressure: 5.06E-08 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1nc2ccccc2cc1B(O)O
(2)InChI: InChI=1/C9H7BClNO2/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h1-5,13-14H
(3)InChIKey: JAQXYUOPSOXQCG-UHFFFAOYAV

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