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CAS No.: | 148493-34-9 |
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Name: | 2,6-DICHLOROPYRIDINE-3-BORONIC ACID |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C5H4BCl2NO2 |
Molecular Weight: | 191.809 |
Synonyms: | Boronicacid, (2,6-dichloro-3-pyridinyl)- (9CI);(2,6-Dichloropyridin-3-yl)boronic acid;2,6-Dichloro-3-pyridineboronic acid; |
Density: | 1.56 g/cm3 |
Melting Point: | 150°C(lit.) |
Boiling Point: | 373.7 °C at 760 mmHg |
Flash Point: | 179.8 °C |
Appearance: | off-white solid |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Harmful/Irritant/Keep "> Xi:Harmful/Irritant/Keep |
Safety: | 26-37 |
PSA: | 53.35000 |
LogP: | 0.06820 |
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The Boronic acid,B-(2,6-dichloro-3-pyridinyl)-, with the CAS registry number 148493-34-9, has the systematic name and IUPAC name of (2,6-dichloropyridin-3-yl)boronic acid. It belongs to the following product categories: Pyridine; Boronic Acids & Esters; Pyridines; Organoborons; Boronic acid; Boronic Acids & Esters. And it should be stored at dry and cool environment. The molecular formula of the chemical is C5H4BCl2NO2.
The characteristics of Boronic acid,B-(2,6-dichloro-3-pyridinyl)- are as followings: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): 0.41; (5)ACD/BCF (pH 5.5): 6.64; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 130.43; (8)ACD/KOC (pH 7.4): 13.36; (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: 1.58; (14)Molar Refractivity: 40.74 cm3; (15)Molar Volume: 122.3 cm3; (16)Polarizability: 16.15×10-24cm3; (17)Surface Tension: 60.6 dyne/cm; (18)Density: 1.56 g/cm3; (19)Flash Point: 179.8 °C; (20)Enthalpy of Vaporization: 65.52 kJ/mol; (21)Boiling Point: 373.7 °C at 760 mmHg; (22)Vapour Pressure: 3E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1nc(Cl)ccc1B(O)O
(2)InChI: InChI=1/C5H4BCl2NO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2,10-11H
(3)InChIKey: XBBLBQZAVMHEER-UHFFFAOYAM