Product Name

  • Name

    3-FLUORO-5-METHYLBENZENEBORONIC ACID

  • EINECS
  • CAS No. 850593-06-5
  • Density 1.203 g/cm3
  • Solubility
  • Melting Point 216-222 °C
  • Formula C7H8BFO2
  • Boiling Point 295.989 °C at 760 mmHg
  • Molecular Weight 153.949
  • Flash Point 132.809 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 850593-06-5 (3-FLUORO-5-METHYLBENZENEBORONIC ACID)
  • Hazard Symbols IrritantXi
  • Synonyms Boronicacid, (3-fluoro-5-methylphenyl)- (9CI);3-Fluoro-5-methylbenzeneboronic acid;5-Fluoro-3-methylphenylboronic acid;(3-Fluoro-5-methylphenyl)boronic acid;
  • PSA 40.46000
  • LogP -0.18610

Boronic acid,B-(3-fluoro-5-methylphenyl)- Specification

The systematic name of Boronic acid,B-(3-fluoro-5-methylphenyl)- is (3-fluoro-5-methylphenyl)boronic acid. With the CAS registry number 850593-06-5, it is also named as 3-Fluoro-5-methylbenzeneboronic acid. The product's categories are Blocks; Boronic Acids; Fluoro Compounds. In addition, its molecular formula is C7H8BFO2 and its molecular weight is 153.95.

The other characteristics of Boronic acid,B-(3-fluoro-5-methylphenyl)- can be summarized as: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 23; (6)ACD/BCF (pH 7.4): 14; (7)ACD/KOC (pH 5.5): 328; (8)ACD/KOC (pH 7.4): 202; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.506; (14)Molar Refractivity: 38.024 cm3; (15)Molar Volume: 128.012 cm3; (16)Polarizability: 15.074×10-24cm3; (17)Surface Tension: 37.762 dyne/cm; (18)Density: 1.203 g/cm3; (19)Flash Point: 132.809 °C; (20)Melting Point: 216-222 °C; (21)Enthalpy of Vaporization: 56.576 kJ/mol; (22)Boiling Point: 295.989 °C at 760 mmHg; (23)Vapour Pressure: 0.001 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: OB(O)c1cc(C)cc(F)c1
(2)InChI: InChI=1/C7H8BFO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,10-11H,1H3
(3)InChIKey: QQPLHUGOUZKARP-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C7H8BFO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,10-11H,1H3
(5)Std. InChIKey: QQPLHUGOUZKARP-UHFFFAOYSA-N

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