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CAS No.: | 458532-98-4 |
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Name: | 3-Chloro-4-pyridineboronic acid hydrate |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C5H5BClNO2 |
Molecular Weight: | 157.364 |
Synonyms: | Boronicacid, (3-chloro-4-pyridinyl)- (9CI);(3-Chloro-4-pyridine)boronic acid;(3-Chloro-4-pyridinyl)boronic acid;(3-Chloro-4-pyridyl)boronic acid;(3-Chloropyridin-4-yl)boronic acid; |
Density: | 1.41 g/cm3 |
Melting Point: | 95-97 °C |
Boiling Point: | 329.6 °C at 760 mmHg |
Flash Point: | 153.2 °C |
Solubility: | Slightly soluble in water. |
Hazard Symbols: | Xi |
Risk Codes: | 37/38-41-22 |
Safety: | 26-39 |
PSA: | 53.35000 |
LogP: | -0.58520 |
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The Boronic acid,B-(3-chloro-4-pyridinyl)-, with the CAS registry number 458532-98-4, has the the systematic name and IUPAC name of (3-chloropyridin-4-yl)boronic acid. It belongs to the following product categories: Boronic Acid; Blocks; BoronicAcids; Pyridines; Boronic Acids & Esters; Boronic acid; Organoborons; Pyridine; Boronic Acids & Esters. And the molecular formula of the chemical is C5H5BClNO2.
The characteristics of Boronic acid,B-(3-chloro-4-pyridinyl)- are as followings: (1)ACD/LogP: 0.94; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 3; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 31.35 Å2; (7)Index of Refraction: 1.559; (8)Molar Refractivity: 35.91 cm3; (9)Molar Volume: 111.1 cm3; (10)Polarizability: 14.23×10-24cm3; (11)Surface Tension: 56.1 dyne/cm; (12)Density: 1.41 g/cm3; (13)Flash Point: 153.2 °C; (14)Enthalpy of Vaporization: 60.39 kJ/mol; (15)Boiling Point: 329.6 °C at 760 mmHg; (16)Vapour Pressure: 7.04E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1c(B(O)O)ccnc1
(2)InChI: InChI=1/C5H5BClNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3,9-10H
(3)InChIKey: JLIHQPWLAOYTRH-UHFFFAOYAR