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3-Fluoro-4-methoxybenzeneboronic acid

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Name

3-Fluoro-4-methoxybenzeneboronic acid

EINECS N/A
CAS No. 149507-26-6 Density 1.26 g/cm3
PSA 49.69000 LogP -0.48590
Solubility N/A Melting Point 206-211 °C(lit.)
Formula C7H8BFO3 Boiling Point 318.1 °C at 760 mmHg
Molecular Weight 169.948 Flash Point 146.2 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 149507-26-6 (3-Fluoro-4-methoxybenzeneboronic acid) Hazard Symbols IrritantXi,HarmfulXn
Synonyms

Boronicacid, (3-fluoro-4-methoxyphenyl)- (9CI);3-Fluoro-4-methoxyphenylboronic acid;4-Methoxy-3-fluorophenylboronic acid;

Article Data 7

3-Fluoro-4-methoxybenzeneboronic acid Specification

This chemical is called Boronic acid, B-(3-fluoro-4-methoxyphenyl)-, and its systematic name is (3-fluoro-4-methoxyphenyl)boronic acid. With the molecular formula of C7H8BFO3, its product categories are Blocks; Substituted Boronic Acids; Aryl; Fluorinated. The CAS registry number of this chemical is 149507-26-6. Additionally, In addition, this chemical should be sealed in the cool and dry place, away from oxides.

Other characteristics of the Boronic acid, B-(3-fluoro-4-methoxyphenyl)- can be summarised as followings: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.5; (4)ACD/LogD (pH 7.4): 1.38; (5)ACD/BCF (pH 5.5): 8.18; (6)ACD/BCF (pH 7.4): 6.15; (7)ACD/KOC (pH 5.5): 156.54; (8)ACD/KOC (pH 7.4): 117.65; (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: 1.503; (14)Molar Refractivity: 39.76 cm3; (15)Molar Volume: 134.3 cm3; (16)Polarizability: 15.76×10-24cm3; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 146.2 °C; (20)Enthalpy of Vaporization: 59.08 kJ/mol; (21)Boiling Point: 318.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000154 mmHg at 25°C.

Production method of this chemical: The Boronic acid, B-(3-fluoro-4-methoxyphenyl)- could be obtained by the reactant of 4-bromo-2-fluoro-anisole. This reaction needs the reagents of n-butyllithium, tetrahydrofuran, and the solvents of hexane, tetrahydrofuran. The yield is 85.2 %. In addition, this reaction should be taken for 70 minutes.

Uses of this chemical: The Boronic acid, B-(3-fluoro-4-methoxyphenyl)- could react with 4-bromo-2,6-dichloro-phenol, and obtain the 3,5-dichloro-3'-fluoro-4'-methoxy-biphenyl-4-ol. This reaction needs the reagent of Na2CO3, the catalyst of Pd(PPh3)4 and the solvent of 1,2-dimethoxy-ethane, water. The yield is 39 %. This reaction needs the temperature 95 °C.

When you are using this chemical, please be cautious about it as the following: This chemical is harmful / irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: Fc1cc(ccc1OC)B(O)O
2.InChI: InChI=1/C7H8BFO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,10-11H,1H3
3.InChIKey: IILGLPAJXQMKGQ-UHFFFAOYAQ

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