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3-Bromophenylboronic acid

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Name

3-Bromophenylboronic acid

EINECS 677-281-7
CAS No. 89598-96-9 Density 1.67 g/cm3
PSA 40.46000 LogP 0.12890
Solubility N/A Melting Point 164-168 °C(lit.)
Formula C6H6BBrO2 Boiling Point 330.5 °C at 760 mmHg
Molecular Weight 200.827 Flash Point 153.7 °C
Transport Information N/A Appearance white to light yellow crystal powder
Safety 37/39-26 Risk Codes 36/37/38-22
Molecular Structure Molecular Structure of 89598-96-9 (3-Bromophenylboronic acid) Hazard Symbols HarmfulXn,IrritantXi
Synonyms

Benzeneboronicacid, m-bromo- (6CI,7CI);Boronic acid, (3-bromophenyl)- (9CI);3-Bromobenzeneboronic acid;

Article Data 9

3-Bromophenylboronic acid Specification

The Boronicacid, B-(3-bromophenyl)-, with the CAS registry number 89598-96-9, is also known as 3-Bromobenzeneboronic acid. It belongs to the product categories of Blocks; Boronic Acids; Bromides; Boric Acid; Boronic Acid; Aryl; Organoborons; B (Classes of Boron Compounds); Boronic Acids and Derivatives. This chemical's molecular formula is C6H6BBrO2 and molecular weight is 200.83. What's more, its systematic name is (3-bromophenyl)boronic acid. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides and moisture.

Physical properties of Boronicacid, B-(3-bromophenyl)- are: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.36; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 36.35; (6)ACD/BCF (pH 7.4): 21.54; (7)ACD/KOC (pH 5.5): 454.52; (8)ACD/KOC (pH 7.4): 269.34; (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: 1.598; (14)Molar Refractivity: 41 cm3; (15)Molar Volume: 120.1 cm3; (16)Polarizability: 16.25×10-24cm3; (17)Surface Tension: 52 dyne/cm; (18)Density: 1.67 g/cm3; (19)Flash Point: 153.7 °C; (20)Enthalpy of Vaporization: 60.49 kJ/mol; (21)Boiling Point: 330.5 °C at 760 mmHg; (22)Vapour Pressure: 6.63E-05 mmHg at 25°C.

Uses of Boronicacid, B-(3-bromophenyl)-: it can be used to produce 1-bromo-3-iodo-benzene at the temperature of 81 °C. It will need reagent NIS and solvent acetonitrile with the reaction time of 6 hours. The yield is about 77%.

Boronicacid, B-(3-bromophenyl)- can be used to produce 1-bromo-3-iodo-benzene at the temperature of 81 °C

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cccc(B(O)O)c1
(2)Std. InChI: InChI=1S/C6H6BBrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
(3)Std. InChIKey: AFSSVCNPDKKSRR-UHFFFAOYSA-N 

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