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2,5-Dichloropyridine-4-boronic acid

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Name

2,5-Dichloropyridine-4-boronic acid

EINECS N/A
CAS No. 847664-64-6 Density 1.56 g/cm3
PSA 53.35000 LogP 0.06820
Solubility N/A Melting Point 150 °C
Formula C5H4BCl2NO2 Boiling Point 368.9 °C at 760 mmHg
Molecular Weight 191.809 Flash Point 176.9 °C
Transport Information N/A Appearance White to cream-colored crystalline powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 847664-64-6 (2,5-DICHLOROPYRIDINE-4-BORONIC ACID) Hazard Symbols IrritantXi
Synonyms

Boronicacid, (2,5-dichloro-4-pyridinyl)- (9CI);2,5-Dichloro-4-pyridineboronic acid;2,5-Dichloropyridine-4-boronic acid;

Article Data 2

2,5-Dichloropyridine-4-boronic acid Specification

The IUPAC name of Boronic acid,B-(2,5-dichloro-4-pyridinyl)- is (2,5-dichloropyridin-4-yl)boronic acid. With the CAS registry number 847664-64-6, it is also named as 2,5-Dichloro-4-pyridineboronic acid. Besides, it is white to cream-colored crystalline powder, which should be stored in closed, cool and dry place. The product's category is Pyridine. In addition, its molecular formula is C5H4BCl2NO2 and its molecular weight is 191.81.

The other characteristics of Boronic acid,B-(2,5-dichloro-4-pyridinyl)- can be summarized as: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.47; (4)ACD/LogD (pH 7.4): 0.38; (5)ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):; (6)ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 53.35 Å2; (11)Index of Refraction: 1.58; (12)Molar Refractivity: 40.74 cm3; (13)Molar Volume: 122.3 cm3; (14)Polarizability: 16.15×10-24cm3; (15)Surface Tension: 60.6 dyne/cm; (16)Density: 1.56 g/cm3; (17)Flash Point: 176.9 °C; (18)Melting Point: 150 °C; (19)Enthalpy of Vaporization: 64.95 kJ/mol; (20)Boiling Point: 368.9 °C at 760 mmHg; (21)Vapour Pressure: 4.29E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: OB(O)c1cc(Cl)ncc1Cl
(2)InChI: InChI=1/C5H4BCl2NO2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2,10-11H
(3)InChIKey: BEJJMDOFMZCRST-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C5H4BCl2NO2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2,10-11H
(5)Std. InChIKey: BEJJMDOFMZCRST-UHFFFAOYSA-N

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