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| CAS No.: | 603122-84-5 |
|---|---|
| Name: | 2-FLUORO-4-(METHOXYCARBONYL)BENZENEBORONIC ACID |
| Article Data: | 2 |
| Molecular Structure: | |
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|
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| Formula: | C8H8BFO4 |
| Molecular Weight: | 197.959 |
| Synonyms: | [2-Fluoro-4-(methoxycarbonyl)phenyl]boronicacid; |
| Density: | 1.33 g/cm3 |
| Melting Point: | 173-175 °C |
| Boiling Point: | 355.1 °C at 760 mmHg |
| Flash Point: | 168.6 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 66.76000 |
| LogP: | -0.70790 |
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Specification
The systematic name of 2-Fluoro-4-methoxycarbonylphenylboronic acid is (2-fluoro-4-methoxycarbonyl-phenyl)boronic acid. With the CAS registry number 603122-84-5, it is also named as Benzoic acid,4-borono-3-fluoro-, 1-methyl ester. The product's categories are blocks, boronicacids, carboxes, fluorocompounds, aryl, organoborons and boronic acid. Its molecular formula is C8H8BFO4 and its molecular weight is 197.96. In addition, it should be stored to keep cold.
The other characteristics of 2-Fluoro-4-methoxycarbonylphenylboronic acid can be summarized as: (1)Nominal mass: 198; (2)Average mass: 197.9561; (3)Monoisotopic mass: 198.049968; (4)ACD/LogP: 1.82; (5)# of Rule of 5 Violations: 0; (6)ACD/LogD (pH 5.5): 1.82; (7)ACD/LogD (pH 7.4): 1.56; (8)H bond acceptors: 4; (9)H bond donors: 2; (10)Freely Rotating Bonds: 5; (11)Polar Surface Area: 66.76 Å2; (12)Index of Refraction: 1.513; (13)Molar Refractivity: 44.51 cm3; (14)Molar Volume: 147.8 cm3; (15)Polarizability: 17.64×10-24cm3; (16)Surface Tension: 44.9 dyne/cm; (17)Density: 1.33 g/cm3; (18)Flash Point: 168.6 °C; (19)Melting point: 173-175 °C; (20)Enthalpy of Vaporization: 63.34 kJ/mol; (21)Boiling Point: 355.1 °C at 760 mmHg; (22)Vapour Pressure: 1.17E-05 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
SMILES:OB(O)c1ccc(cc1F)C(=O)OC
InChI:InChI=1/C8H8BFO4/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,12-13H,1H3
InChIKey:BKWRLCIYMAYFPA-UHFFFAOYAY
Std. InChI:InChI=1S/C8H8BFO4/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,12-13H,1H3
Std. InChIKey:BKWRLCIYMAYFPA-UHFFFAOYSA-N