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CAS No.: | 854778-31-7 |
---|---|
Name: | 4-FLUORO-3-METHOXYPHENYLBORONIC ACID |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C7H8BFO3 |
Molecular Weight: | 169.948 |
Synonyms: | Boronicacid, (4-fluoro-3-methoxyphenyl)- (9CI);4-Fluoro-3-methoxyphenylboronic acid;B-(4-Fluoro-3-methoxyphenyl)boronic acid; |
Density: | 1.26 g/cm3 |
Melting Point: | 189-191 °C |
Boiling Point: | 318.1 °C at 760 mmHg |
Flash Point: | 146.2 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 26 |
PSA: | 49.69000 |
LogP: | -0.48590 |
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The systematic name of Boronic acid,B-(4-fluoro-3-methoxyphenyl)- is (4-fluoro-3-methoxy-phenyl)boronic acid. With the CAS registry number 854778-31-7, it is also named as Boronicacid, (4-fluoro-3-methoxyphenyl)- (9CI). The product's categories are Blocks; Boronic Acids; Fluoro Compounds. It should be kept in cold place. In addition, its molecular formula is C7H8BFO3 and its molecular weight is 169.95.
The other characteristics of Boronic acid,B-(4-fluoro-3-methoxyphenyl)- can be summarized as: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.51; (4)ACD/LogD (pH 7.4): 1.44; (5)#H bond acceptors: 3; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 49.69 Å2; (9)Index of Refraction: 1.503; (10)Molar Refractivity: 39.76 cm3; (11)Molar Volume: 134.3 cm3; (12)Polarizability: 15.76×10-24cm3; (13)Surface Tension: 39.8 dyne/cm; (14)Density: 1.26 g/cm3; (15)Flash Point: 146.2 °C; (16)Melting Point: 189-191 °C; (17)Enthalpy of Vaporization: 59.07 kJ/mol; (18)Boiling Point: 318.1 °C at 760 mmHg; (19)Vapour Pressure: 0.000155 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Fc1ccc(cc1OC)B(O)O
(2)InChI: InChI=1/C7H8BFO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,10-11H,1H3
(3)InChIKey: LUJMSRVFSBMEOY-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C7H8BFO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,10-11H,1H3
(5)Std. InChIKey: LUJMSRVFSBMEOY-UHFFFAOYSA-N