Product Name

  • Name

    5-FLUORO-2-METHOXYCARBONYLPHENYLBORONIC ACID

  • EINECS
  • CAS No. 850568-05-7
  • Density 1.33 g/cm3
  • Solubility
  • Melting Point 146-148 °C
  • Formula C8H8BFO4
  • Boiling Point 363.1 °C at 760 mmHg
  • Molecular Weight 197.959
  • Flash Point 173.4 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 850568-05-7 (5-FLUORO-2-METHOXYCARBONYLPHENYLBORONIC ACID)
  • Hazard Symbols IrritantXi
  • Synonyms 5-Fluoro-2-methoxycarboxyphenylboronic acid;5-Fluoro-2-(methoxycarbonyl)benzeneboronic acid;2-(Methoxycarbonyl)-5-fluorophenylboronic acid;
  • PSA 66.76000
  • LogP -0.70790

Benzoic acid,2-borono-4-fluoro-, 1-methyl ester Specification

The IUPAC name of Benzoic acid,2-borono-4-fluoro-, 1-methyl ester is (5-fluoro-2-methoxycarbonylphenyl)boronic acid. With the CAS registry number 850568-05-7, it is also named as 2-(Methoxycarbonyl)-5-fluorophenylboronic acid. The product's categories are Blocks; Boronic Acids; Carboxes; Fluoro Compounds; Aryl; Organoborons. In addition, its molecular formula is C8H8BFO4 and its molecular weight is 197.96.

The other characteristics of Benzoic acid,2-borono-4-fluoro-, 1-methyl ester can be summarized as: (1)ACD/LogP: 1.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.21; (5)ACD/BCF (pH 5.5): 10.32; (6)ACD/BCF (pH 7.4): 3.86; (7)ACD/KOC (pH 5.5): 183.87; (8)ACD/KOC (pH 7.4): 68.79; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 44.51 cm3; (15)Molar Volume: 147.8 cm3; (16)Polarizability: 17.64×10-24cm3; (17)Surface Tension: 44.9 dyne/cm; (18)Density: 1.33 g/cm3; (19)Flash Point: 173.4 °C; (20)Melting Point: 146-148 °C; (21)Enthalpy of Vaporization: 64.27 kJ/mol; (22)Boiling Point: 363.1 °C at 760 mmHg; (23)Vapour Pressure: 6.58E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Fc1ccc(c(B(O)O)c1)C(=O)OC
(2)InChI: InChI=1/C8H8BFO4/c1-14-8(11)6-3-2-5(10)4-7(6)9(12)13/h2-4,12-13H,1H3
(3)InChIKey: CHDCMVDJRAQCTJ-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C8H8BFO4/c1-14-8(11)6-3-2-5(10)4-7(6)9(12)13/h2-4,12-13H,1H3
(5)Std. InChIKey: CHDCMVDJRAQCTJ-UHFFFAOYSA-N

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