CAS No.51323-43-4,3-Bromomethylphenylboronic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	51323-43-4
Name:	3-Bromomethylphenylboronic acid
Article Data:	4

Formula:	C₇H₈BBrO₂
Molecular Weight:	214.854
Synonyms:	Boronicacid, [3-(bromomethyl)phenyl]- (9CI);m-Tolueneboronic acid, a-bromo- (6CI,7CI);3-(Bromomethyl)phenylboronic acid;m-Boronobenzyl bromide;m-Bromomethylphenylboric acid;3-Boronobenzyl bromide;
EINECS:	626-228-6
Density:	1.57 g/cm³
Melting Point:	214-216 °C
Boiling Point:	359.1 °C at 760 mmHg
Flash Point:	171 °C
Appearance:	White to light yellow crystal powder
Hazard Symbols:	Xi,Xn
Risk Codes:	34-36/37/38-20/21/22
Safety:	26-36/37/39-45-36
PSA:	40.46000
LogP:	0.26130

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Specification

The IUPAC name of 3-Bromomethylphenylboronic acid is [3-(bromomethyl)phenyl]boronic acid. With the CAS registry number 51323-43-4, it is also named as 3-Boronobenzyl bromide. The product's categories are Blocks; Boronic Acids; Bromides; Boronic Acids; Boronic Acid; Aryl; Boronic Acids; Boronic Acids and Derivatives; Organoborons. Besides, it is white to light yellow crystal powder, which should be stored in tightly sealed container in a cool, dry place. And you should ensure that the workplaces have good ventilated or exhaust devices. In addition, its molecular formula is C₇H₈BBrO₂ and molecular weight is 214.85.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 2.21; (5)ACD/BCF (pH 5.5): 32.31; (6)ACD/BCF (pH 7.4): 27.11; (7)ACD/KOC (pH 5.5): 418.51; (8)ACD/KOC (pH 7.4): 351.2; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.582; (13)Molar Refractivity: 45.64 cm³; (14)Molar Volume: 136.7 cm³; (15)Surface Tension: 49.6 dyne/cm; (16)Density: 1.57 g/cm³; (17)Flash Point: 171 °C; (18)Melting point: 224-228 °C; (19)Enthalpy of Vaporization: 63.8 kJ/mol; (20)Boiling Point: 359.1 °C at 760 mmHg; (21)Vapour Pressure: 8.83E-06 mmHg at 25 °C.

Preparation of 3-Bromomethylphenylboronic acid: this chemical can be prepared by Dihydroxy-m-tolyl-borane.

This reaction needs NBS, (BzO)₂ and CCl₄ by heating for 2 hours. The yield is 37 %.

When you are using this chemical, please be cautious about it as the following: it may cause burns. It is irritating to eyes, respiratory system and skin and harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES: BrCc1cccc(B(O)O)c1
(2)InChI: InChI=1/C7H8BBrO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H,5H2
(3)InChIKey: ATRFDLFMCLYROQ-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C7H8BBrO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H,5H2
(5)Std. InChIKey: ATRFDLFMCLYROQ-UHFFFAOYSA-N