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CAS No.: | 847664-64-6 |
---|---|
Name: | 2,5-DICHLOROPYRIDINE-4-BORONIC ACID |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C5H4BCl2NO2 |
Molecular Weight: | 191.809 |
Synonyms: | Boronicacid, (2,5-dichloro-4-pyridinyl)- (9CI);2,5-Dichloro-4-pyridineboronic acid;2,5-Dichloropyridine-4-boronic acid; |
Density: | 1.56 g/cm3 |
Melting Point: | 150 °C |
Boiling Point: | 368.9 °C at 760 mmHg |
Flash Point: | 176.9 °C |
Appearance: | White to cream-colored crystalline powder |
Hazard Symbols: | Xi |
PSA: | 53.35000 |
LogP: | 0.06820 |
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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