CAS No.458532-97-3,3-FLUOROPYRIDINE-4-BORONIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	458532-97-3
Name:	3-FLUOROPYRIDINE-4-BORONIC ACID

Formula:	C₅H₅BFNO₂
Molecular Weight:	140.91
Synonyms:	Boronicacid, (3-fluoro-4-pyridinyl)- (9CI);(3-Fluoropyridin-4-yl)boronic acid;3-Fluoro-4-pyridylboronic acid;
Density:	1.34 g/cm³
Melting Point:	237-239 °C
Boiling Point:	289 °C at 760 mmHg
Flash Point:	128.6 °C
Hazard Symbols:	Xi
PSA:	53.35000
LogP:	-1.09950

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Specification

The Boronicacid, B-(3-fluoro-4-pyridinyl)- is an organic compound with the formula C₅H₅BFNO₂. The IUPAC name of this chemical is (3-fluoropyridin-4-yl)boronic acid. With the CAS registry number 458532-97-3, it is also named as 3-Fluoropyridine-4-boronic acid. The product's categories are Blocks; Boronic Acids; Pyridines.

The other characteristics of Boronicacid, B-(3-fluoro-4-pyridinyl)- can be summarized as: (1)ACD/LogP: 0.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.13; (4)ACD/LogD (pH 7.4): -0.36; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27.6; (8)ACD/KOC (pH 7.4): 9.03; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.507; (13)Molar Refractivity: 31.19 cm³; (14)Molar Volume: 104.8 cm³; (15)Polarizability: 12.36×10^-24 cm³; (16)Surface Tension: 47 dyne/cm; (17)Enthalpy of Vaporization: 55.8 kJ/mol; (18)Vapour Pressure: 0.00104 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 141.039737; (21)MonoIsotopic Mass: 141.039737; (22)Topological Polar Surface Area: 53.4; (23)Heavy Atom Count: 10; (24)Complexity: 114.

People can use the following data to convert to the molecule structure.
1. SMILES:Fc1c(B(O)O)ccnc1
2. InChI:InChI=1/C5H5BFNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3,9-10H
3. InChIKey:QUHSESYLMZVXCN-UHFFFAOYAZ
4. Std. InChI:InChI=1S/C5H5BFNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3,9-10H
5. Std. InChIKey:QUHSESYLMZVXCN-UHFFFAOYSA-N