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89598-96-9

Basic Information
CAS No.: 89598-96-9
Name: Boronicacid, B-(3-bromophenyl)-
Article Data: 9
Cas Database
Molecular Structure:
Molecular Structure of 89598-96-9 (Boronicacid, B-(3-bromophenyl)-)
Formula: C6H6BBrO2
Molecular Weight: 200.827
Synonyms: Benzeneboronicacid, m-bromo- (6CI,7CI);Boronic acid, (3-bromophenyl)- (9CI);3-Bromobenzeneboronic acid;
EINECS: 677-281-7
Density: 1.67 g/cm3
Melting Point: 164-168 °C(lit.)
Boiling Point: 330.5 °C at 760 mmHg
Flash Point: 153.7 °C
Solubility: N/A
Appearance: white to light yellow crystal powder
Hazard Symbols: HarmfulXn,IrritantXi
Risk Codes: 36/37/38-22
Safety: 37/39-26
Transport Information: N/A
PSA: 40.46000
LogP: 0.12890
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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