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CAS No.: | 1993-03-9 |
---|---|
Name: | 2-Fluorophenylboronic acid |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C6H6BFO2 |
Molecular Weight: | 139.922 |
Synonyms: | Boronic acid, B-(2-fluorophenyl)-;o-Fluorphenylborsaeure; |
EINECS: | -0 |
Density: | 1.24 g/cm3 |
Melting Point: | 101-110 °C(lit.) |
Boiling Point: | 267.8 °C at 760 mmHg |
Flash Point: | 115.8 °C |
Appearance: | white to light yellow crystalline powder |
Hazard Symbols: | Xi,Xn |
Risk Codes: | 36/37/38-22 |
Safety: | 26-36/37/39-27 |
PSA: | 40.46000 |
LogP: | -0.49450 |
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This product is an organic compound with the formula C6H6BFO2. The systematic name of this chemical is 2-Fluorophenylboronic acid. It belongs to the product categories of Blocks; Boronic Acids; FluoroCompounds; Substituted Boronic Acids; Heterocyclic Compounds; Aryl; Fluorinated; Organoborons; B (Classes of Boron Compounds); Boronic Acids and Derivatives. With the CAS registry number 1993-03-9, it is also named as o-Fluorphenylborsaeure. In addition, the molecular weight is 139.92. It should be sealed and stored at the temperature of 0 - 6 °C.
Physical properties of 2-Fluorophenylboronic acid are: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 10.39; (6)ACD/BCF (pH 7.4): 9.3; (7)ACD/KOC (pH 5.5): 185.8; (8)ACD/KOC (pH 7.4): 166.31; (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: 1.508; (14)Molar Refractivity: 33.4 cm3; (15)Molar Volume: 111.9 cm3; (16)Polarizability: 13.24×10-24cm3; (17)Surface Tension: 38.6 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 115.8 °C; (20)Enthalpy of Vaporization: 53.44 kJ/mol; (21)Boiling Point: 267.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00395 mmHg at 25°C.
Uses of 2-Fluorophenylboronic acid: it can be used to produce 4-(2-fluoro-phenyl)-2-phenyl-quinazoline at the temperature of 90 °C. It will need reagent K2CO3 and solvent 1,2-dimethoxy-ethane. This reaction will also need catalyst Pd(PPh3)4. The yield is about 96%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It is harmful if swallowed. In case of contact 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.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccccc1B(O)O
(2)Std. InChI: InChI=1S/C6H6BFO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H
(3)Std. InChIKey: QCSLIRFWJPOENV-UHFFFAOYSA-N