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| CAS No.: | 166328-16-1 |
|---|---|
| Name: | 2-FLUORO-5-METHYLPHENYLBORONIC ACID |
| Molecular Structure: | |
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|
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| Formula: | C7H8BFO2 |
| Molecular Weight: | 153.949 |
| Synonyms: | Boronicacid, (2-fluoro-5-methylphenyl)- (9CI);2-Fluoro-5-methylbenzeneboronic acid; |
| Density: | 1.203 g/cm3 |
| Melting Point: | 77-82 °C(lit.) |
| Boiling Point: | 291.432 °C at 760 mmHg |
| Flash Point: | 130.054 °C |
| Appearance: | Off-white powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant/Keep Cold; Xi:Irritant/Keep Cold; |
| PSA: | 40.46000 |
| LogP: | -0.18610 |
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Standards and Recommendations
FTIR: To Match Standard
Specification
The Boronic acid,B-(2-fluoro-5-methylphenyl)-, with the CAS registry number 166328-16-1, is also known as 2-Fluoro-5-methylbenzeneboronic acid. It belongs to the product categories of Halide; Blocks; Boronic Acids; Aryl; Boronic Acids and Derivatives. This chemical's molecular formula is C7H8BFO2 and molecular weight is 153.95. What's more, its systematic name is (2-fluoro-5-methylphenyl)boronic acid. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from strong oxides.
Physical properties of Boronic acid,B-(2-fluoro-5-methylphenyl)- are: (1)ACD/LogP: 1.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 23; (6)ACD/BCF (pH 7.4): 21; (7)ACD/KOC (pH 5.5): 331; (8)ACD/KOC (pH 7.4): 302; (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: 1.506; (14)Molar Refractivity: 38.024 cm3; (15)Molar Volume: 128.012 cm3; (16)Polarizability: 15.074×10-24cm3; (17)Surface Tension: 37.762 dyne/cm; (18)Density: 1.203 g/cm3; (19)Flash Point: 130.054 °C; (20)Enthalpy of Vaporization: 56.065 kJ/mol; (21)Boiling Point: 291.432 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1B(O)O)C
(2)Std. InChI: InChI=1S/C7H8BFO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,10-11H,1H3
(3)Std. InChIKey: ZLODKAZZRDLUKX-UHFFFAOYSA-N