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1072952-47-6

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Basic Information
CAS No.: 1072952-47-6
Name: 3-Carboxy-5-fluoropyridine-4-boronic acid
Molecular Structure:
Molecular Structure of 1072952-47-6 (3-Carboxy-5-fluoropyridine-4-boronic acid)
Formula: C6H5BFNO4
Molecular Weight: 184.92
Synonyms: 4-Borono-5-fluoro-pyridine-3-carboxylic acid;
Density: 1.599 g/cm3
Boiling Point: 434.682 °C at 760 mmHg
Flash Point: 216.688 °C
PSA: 90.65000
LogP: -1.40130
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Specification

The 3-Carboxy-5-fluoropyridine-4-boronic acid has CAS registry number 1072952-47-6. This chemical's molecular formula is C6H5BFNO4 and molecular weight is 184.92. What's more, its systematic name is 4-Borono-5-fluoro-pyridine-3-carboxylic acid.

Physical properties about 3-Carboxy-5-fluoropyridine-4-boronic acid are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 90.65 Å2; (10)Index of Refraction: 1.561; (11)Molar Refractivity: 37.476 cm3; (12)Molar Volume: 115.646 cm3; (13)Polarizability: 14.856×10-24 cm3; (14)Surface Tension: 70.474 dyne/cm; (15)Density: 1.599 g/cm3; (16)Flash Point: 216.688 °C; (17)Enthalpy of Vaporization: 72.818 kJ/mol; (18)Boiling Point: 434.682 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: B(c1c(cncc1F)C(=O)O)(O)O
(2) InChI: InChI=1/C6H5BFNO4/c8-4-2-9-1-3(6(10)11)5(4)7(12)13/h1-2,12-13H,(H,10,11)
(3) InChIKey: YNASDKWZMQUBQV-UHFFFAOYAO