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| CAS No.: | 204841-19-0 |
|---|---|
| Name: | 3-Acetylphenylboronic acid |
| Molecular Structure: | |
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| Formula: | C8H9BO3 |
| Molecular Weight: | 163.97 |
| Synonyms: | Boronicacid, (3-acetylphenyl)- (9CI);3-Acetylbenzeneboronic acid; |
| EINECS: | -0 |
| Density: | 1.198 g/cm3 |
| Melting Point: | 204-208 °C(lit.) |
| Boiling Point: | 364.014 °C at 760 mmHg |
| Flash Point: | 173.95 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 57.53000 |
| LogP: | -0.43100 |
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Specification
The IUPAC name of 3-Acetylphenylboronic acid is (3-acetylphenyl)boronic acid. With the CAS registry number 204841-19-0, it is also named as Boronicacid, B-(3-acetylphenyl)-. The product's categories are Acetyl Group; Blocks; Boronic Acids; Boronic Acid series; Boronic Acid; B (Classes of Boron Compounds); Boronic Acids; Aryl; Boronic Acids; Boronic Acids and Derivatives; Organoborons. Besides, it is white to light yellow crystal powder, which should be stored at 0-6 °C. In addition, its molecular formula is C8H9BO3 and molecular weight is 163.97.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.731; (4)ACD/LogD (pH 7.4): 0.57; (5)ACD/BCF (pH 5.5): 2.114; (6)ACD/BCF (pH 7.4): 1.46; (7)ACD/KOC (pH 5.5): 59.378; (8)ACD/KOC (pH 7.4): 41.001; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.536; (13)Molar Refractivity: 42.659 cm3; (14)Molar Volume: 136.851 cm3; (15)Surface Tension: 45.397 dyne/cm; (16)Density: 1.198 g/cm3; (17)Flash Point: 173.95 °C; (18)Melting point: 204-208 °C; (19)Enthalpy of Vaporization: 64.375 kJ/mol; (20)Boiling Point: 364.014 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
Uses of 3-Acetylphenylboronic acid: it can react with 3-Chloro-pyridine to get 1-(3-Pyridin-3-yl-phenyl)-ethanone.
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This reaction needs Pd(OAc)2, 2-(Di-tert-butylphosφno)biphenyl, KF and Tetrahydrofuran at temperature of 50 °C for 9 hours. The yield is 94 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. 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.
People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1cccc(c1)C(=O)C)(O)O
(2)InChI: InChI=1/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3
(3)InChIKey: SJGGDZCTGBKBCK-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3
(5)Std. InChIKey: SJGGDZCTGBKBCK-UHFFFAOYSA-N