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| CAS No.: | 849062-12-0 |
|---|---|
| Name: | 3-Bromo-5-methoxybenzeneboronic acid |
| Molecular Structure: | |
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| Formula: | C7H8BBrO3 |
| Molecular Weight: | 230.854 |
| Synonyms: | Boronicacid, (3-bromo-5-methoxyphenyl)- (9CI); |
| Density: | 1.61 g/cm3 |
| Boiling Point: | 367.9 °C at 760 mmHg |
| Flash Point: | 176.3 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 49.69000 |
| LogP: | 0.13750 |
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- Total:28 Page 1 of 1 1
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Specification
The Boronic acid,B-(3-bromo-5-methoxyphenyl)-, with the CAS registry number 849062-12-0, is also known as 3-Bromo-5-methoxybenzeneboronic acid. It belongs to the product categories of Blocks; Bromides; Aryl; Boronic Acids and Derivatives; Boronic Acids. This chemical's molecular formula is C7H8BBrO3 and molecular weight is 230.85162. What's more, its systematic name is called (3-Bromo-5-methoxyphenyl)boronic acid. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about Boronic acid,B-(3-bromo-5-methoxyphenyl)- are: (1) ACD/LogP: 2.40; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.39; (4) ACD/LogD (pH 7.4): 1.94; (5) ACD/BCF (pH 5.5): 38.11; (6) ACD/BCF (pH 7.4): 13.52; (7) ACD/KOC (pH 5.5): 468.2; (8) ACD/KOC (pH 7.4): 166.09; (9) #H bond acceptors: 3; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 4; (12) Polar Surface Area: 27.69 Å2; (13) Index of Refraction: 1.578; (14) Molar Refractivity: 47.37 cm3; (15) Molar Volume: 142.6 cm3; (16) Surface Tension: 51.1 dyne/cm; (17) Density: 1.61 g/cm3; (18)Flash Point: 176.3 °C; (19) Enthalpy of Vaporization: 64.83 kJ/mol; (20) Boiling Point: 367.9 °C at 760 mmHg; (21) Vapour Pressure: 4.62E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc(OC)cc(B(O)O)c1
(2) InChI: InChI=1/C7H8BBrO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4,10-11H,1H3
(3) InChIKey: WTSXKEODVUFEMR-UHFFFAOYAR