Name: 4-BROMO-2-FLUOROBENZENEBORONIC ACID
SKU: 216393-64-5

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Basic Information

Molecular Structure:
CAS No.:	216393-64-5
Name:	4-BROMO-2-FLUOROBENZENEBORONIC ACID

Formula:	C₆H₅BBrFO₂
Molecular Weight:	218.818
Synonyms:	4-Bromo-2-fluorobenzeneboronic acid;4-Bromo-2-fluorophenylboronic acid;Boronicacid, (4-bromo-2-fluorophenyl)- (9CI);
EINECS:	-0
Density:	1.75g/cm³
Melting Point:	238-242°C
Boiling Point:	310.6 °C at 760 mmHg
Flash Point:	141.6 °C
Solubility:	Insoluble in water.
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	40.46000
LogP:	0.26800

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Specification

The Boronic acid,B-(4-bromo-2-fluorophenyl)-, with CAS registry number 216393-64-5, has the systematic name of (4-bromo-2-fluorophenyl)boronic acid. Besides this, it is also called 4-Bromo-2-fluorobenzeneboronic acid. And the chemical formula of this chemical is C₆H₅BBrFO₂.

Physical properties of Boronic acid,B-(4-bromo-2-fluorophenyl)-: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.4; (4)ACD/LogD (pH 7.4): 2.33; (5)ACD/BCF (pH 5.5): 39.36; (6)ACD/BCF (pH 7.4): 33.09; (7)ACD/KOC (pH 5.5): 482.05; (8)ACD/KOC (pH 7.4): 405.17; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 41.12 cm³; (15)Molar Volume: 125 cm³; (16)Polarizability: 16.3×10^-24cm³; (17)Surface Tension: 48.5 dyne/cm; (18)Density: 1.75 g/cm³; (19)Flash Point: 141.6 °C; (20)Enthalpy of Vaporization: 58.22 kJ/mol; (21)Boiling Point: 310.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000255 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Boronic acid,B-(4-bromo-2-fluorophenyl)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(F)c(B(O)O)cc1
(2)InChI: InChI=1/C6H5BBrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H
(3)InChIKey: PKZHIIVZRPUZSU-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C6H5BBrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H
(5)Std. InChIKey: PKZHIIVZRPUZSU-UHFFFAOYSA-N