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Boronic acid,B-[2-(bromomethyl)-4-fluorophenyl]-

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Name

Boronic acid,B-[2-(bromomethyl)-4-fluorophenyl]-

EINECS N/A
CAS No. 850568-01-3 Density 1.64 g/cm3
PSA 40.46000 LogP 0.40040
Solubility N/A Melting Point 169-171 °C
Formula C7H7BBrFO2 Boiling Point 343.1 °C at 760 mmHg
Molecular Weight 232.84 Flash Point 161.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 850568-01-3 ((2-BROMOMETHYL-4-FLUOROBENZENE)BORONIC ACID) Hazard Symbols IrritantXi
Synonyms

Boronicacid, [2-(bromomethyl)-4-fluorophenyl]- (9CI);2-(Bromomethyl)-4-fluorobenzeneboronic acid;2-Borono-5-fluorobenzyl bromide;

 

Boronic acid,B-[2-(bromomethyl)-4-fluorophenyl]- Specification

The systematic name of Boronic acid,B-[2-(bromomethyl)-4-fluorophenyl]- is [2-(bromomethyl)-4-fluoro-phenyl]boronic acid. With the CAS registry number 850568-01-3, it is also named as 2-Borono-5-fluorobenzyl bromide. The product's categories are Blocks; Boronic Acids; Bromides; Fluoro Compounds. It should be stored in cold place. In addition, its molecular formula is C7H7BBrFO2 and its molecular weight is 232.84.

The other characteristics of Boronic acid,B-[2-(bromomethyl)-4-fluorophenyl]- can be summarized as: (1)ACD/LogP: 2.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.34; (4)ACD/LogD (pH 7.4): 2.31; (5)#H bond acceptors: 2; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 40.46 Å2; (9)Index of Refraction: 1.559; (10)Molar Refractivity: 45.75 cm3; (11)Molar Volume: 141.5 cm3; (12)Polarizability: 18.13×10-24cm3; (13)Surface Tension: 46.8 dyne/cm; (14)Density: 1.64 g/cm3; (15)Flash Point: 161.3 °C; (16)Melting Point: 169-171 °C; (17)Enthalpy of Vaporization: 61.94 kJ/mol; (18)Boiling Point: 343.1 °C at 760 mmHg; (19)Vapour Pressure: 2.76E-05 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1ccc(cc1CBr)F)(O)O
(2)InChI: InChI=1/C7H7BBrFO2/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-3,11-12H,4H2
(3)InChIKey: SAHGEZUSQVBFDM-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C7H7BBrFO2/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-3,11-12H,4H2
(5)Std. InChIKey: SAHGEZUSQVBFDM-UHFFFAOYSA-N

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