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| CAS No.: | 849062-36-8 |
|---|---|
| Name: | 3-BROMO-5-METHYLPHENYLBORONIC ACID |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C7H8BBrO2 |
| Molecular Weight: | 214.854 |
| Synonyms: | Boronicacid, (3-bromo-5-methylphenyl)- (9CI);3-Bromo-5-methylphenylboronic acid;(3-Bromo-5-methylphenyl)boronic acid;3-Bromo-5-methylbenzeneboronic acid; |
| Density: | 1.577 g/cm3 |
| Melting Point: | 278-283 °C |
| Boiling Point: | 351.805 °C at 760 mmHg |
| Flash Point: | 166.566 °C |
| Hazard Symbols: |
 Xi
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| Safety: | 22-24/25 |
| PSA: | 40.46000 |
| LogP: | 0.43730 |
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- Total:31 Page 1 of 1 1
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Specification
The Boronic acid,B-(3-bromo-5-methylphenyl)-, with the CAS registry number 849062-36-8, is also known as 3-Bromo-5-methylbenzeneboronic acid. It belongs to the product categories of Blocks; Boronic Acids; Aryl; Boronic Acids and Derivatives. This chemical's molecular formula is C7H8BBrO2 and molecular weight is 214.85. What's more, its systematic name is (3-bromo-5-methylphenyl)boronic acid. You should not breathe dust. When using it, you should avoid contact with skin and eyes.
Physical properties of Boronic acid,B-(3-bromo-5-methylphenyl)- are: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 81; (6)ACD/BCF (pH 7.4): 53; (7)ACD/KOC (pH 5.5): 810; (8)ACD/KOC (pH 7.4): 522; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 45.633 cm3; (15)Molar Volume: 136.254 cm3; (16)Polarizability: 18.09×10-24cm3; (17)Surface Tension: 49.299 dyne/cm; (18)Density: 1.577 g/cm3; (19)Flash Point: 166.566 °C; (20)Enthalpy of Vaporization: 62.952 kJ/mol; (21)Boiling Point: 351.805 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: OB(O)c1cc(C)cc(Br)c1
(2)InChI: InChI=1S/C7H8BBrO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,10-11H,1H3
(3)InChIKey: KKEPYOBFWSGWLQ-UHFFFAOYSA-N