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| CAS No.: | 401816-16-8 |
|---|---|
| Name: | 2,6-Difluoropyridine-4-boronic acid |
| Molecular Structure: | |
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| Formula: | C5H4BF2NO2 |
| Molecular Weight: | 158.9 |
| Synonyms: | Boronic acid,(2,6-difluoro-4-pyridinyl)- (9CI);(2,6-Difluoropyridin-4-yl)boronic acid;2,6-Difluoro-4-pyridylboronic acid; |
| Density: | 1.44g/cm3 |
| Boiling Point: | 334 °C at 760 mmHg |
| Flash Point: | 155.8 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 37/38-41 |
| Safety: | 26-39 |
| PSA: | 53.35000 |
| LogP: | -0.96040 |
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Specification
The 2,6-Difluoropyridine-4-boronic acid, with CAS registry number 401816-16-8, belongs to the following product categories: (1)Halide; (2)Boronicacid; (3)Boronic acid; (4)Organoborons; (5)Pyridine; (6)Pyridines. It has the systematic name of (2,6-difluoropyridin-4-yl)boronic acid.
Physical properties about this chemical are: (1)ACD/LogP: 0.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.04; (4)ACD/LogD (pH 7.4): -1.58; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.83; (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: 1.482; (14)Molar Refractivity: 31.31 cm3; (15)Molar Volume: 109.6 cm3; (16)Polarizability: 12.41×10-24cm3; (17)Surface Tension: 43.6 dyne/cm; (18)Enthalpy of Vaporization: 60.89 kJ/mol; (19)Vapour Pressure: 5.21E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1nc(F)cc(B(O)O)c1
(2)InChI: InChI=1/C5H4BF2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2,10-11H
(3)InChIKey: KMEJCVYIVUQTSP-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C5H4BF2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2,10-11H
(5)Std. InChIKey: KMEJCVYIVUQTSP-UHFFFAOYSA-N