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CAS No.: | 168267-99-0 |
---|---|
Name: | 3-Fluoro-4-methylphenylboronic acid |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C7H8BFO2 |
Molecular Weight: | 153.949 |
Synonyms: | Boronicacid, (3-fluoro-4-methylphenyl)- (9CI);(3-Fluoro-4-methylphenyl)boronic acid;Boronic acid,B-(3-fluoro-4-methylphenyl)-;3-Fluoro-4-Methylphenyl-Moronic Acid;3-Fluoro-p-tolylboronic acid;3-Fluoro-4-methylbenzeneboronic acid; |
Density: | 1.2 g/cm3 |
Melting Point: | 232-237 °C(lit.) |
Boiling Point: | 278.7 °C at 760 mmHg |
Flash Point: | 122.3 °C |
Appearance: | Off-white cryst. |
Hazard Symbols: | Xi, T |
Risk Codes: | 36/37/38-25 |
Safety: | 26-36/37/39-45 |
PSA: | 40.46000 |
LogP: | -0.18610 |
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The 3-Fluoro-4-methylbenzeneboronic acid, with the CAS registry number 168267-99-0, is also known as 3-Fluoro-4-Methylphenyl-Moronic Acid. It belongs to the product categories of Halide; Blocks; FluoroCompounds; Aryl; Organoborons; Boronic Acids; Boronic Acids and Derivatives. This chemical's molecular formula is C7H8BFO2 and molecular weight is 153.95. What's more, its IUPAC name is (3-fluoro-4-methylphenyl)boronic acid.
Physical properties of 3-Fluoro-4-methylbenzeneboronic acid are: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.1; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 23.14; (6)ACD/BCF (pH 7.4): 16.21; (7)ACD/KOC (pH 5.5): 329.31; (8)ACD/KOC (pH 7.4): 230.65; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 38.02 cm3; (15)Molar Volume: 128 cm3; (16)Surface Tension: 37.7 dyne/cm; (17)Density: 1.2 g/cm3; (18)Flash Point: 122.3 °C; (19)Enthalpy of Vaporization: 54.64 kJ/mol; (20)Boiling Point: 278.7 °C at 760 mmHg; (21)Vapour Pressure: 0.00201 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. It is toxic if swallowed. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: B(C1=CC(=C(C=C1)C)F)(O)O
(2)InChI: InChI=1S/C7H8BFO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3
(3)InChIKey: WPVBHUUZDFUIJA-UHFFFAOYSA-N