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CAS No.: | 1072946-00-9 |
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Name: | (3-Bromo-2-methoxypyridin-4-yl)boronic acid |
Molecular Structure: | |
Formula: | C6H7BBrNO3 |
Molecular Weight: | 231.8397 |
Synonyms: | (3-Bromo-2-methoxy-4-pyridyl)boronic acid; |
Density: | 1.711 g/cm3 |
Boiling Point: | 359.811 °C at 760 mmHg |
Flash Point: | 171.408 °C |
PSA: | 62.58000 |
LogP: | -0.46750 |
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The 3-Bromo-2-methoxypyridine-4-boronic acid has CAS registry number 1072946-00-9. This chemical's molecular formula is C6H7BBrNO3 and molecular weight is 231.8397. What's more, its systematic name is (3-Bromo-2-methoxy-4-pyridyl)boronic acid.
Physical properties about 3-Bromo-2-methoxypyridine-4-boronic acid are: (1)ACD/LogP: 1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.29; (4)ACD/LogD (pH 7.4): 0.4; (5)ACD/BCF (pH 5.5): 5.505; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 115.009; (8)ACD/KOC (pH 7.4): 14.837; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 62.58 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 45.173 cm3; (15)Molar Volume: 135.482 cm3; (16)Polarizability: 17.908×10-24 cm3; (17)Surface Tension: 59.916 dyne/cm; (18)Density: 1.711 g/cm3; (19)Flash Point: 171.408 °C; (20)Enthalpy of Vaporization: 63.884 kJ/mol; (21)Boiling Point: 359.811 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: B(c1ccnc(c1Br)OC)(O)O
(2) InChI: InChI=1/C6H7BBrNO3/c1-12-6-5(8)4(7(10)11)2-3-9-6/h2-3,10-11H,1H3
(3) InChIKey: QOSVTTKSAVKBFO-UHFFFAOYAR