(2,4,6-trifluoro-3-methoxyphenyl)boronic acid

• ChemBase ID: 142648
• Molecular Formular: C7H6BF3O3
• Molecular Mass: 205.9269496
• Monoisotopic Mass: 206.03620911
• SMILES: B(c1c(cc(c(c1F)OC)F)F)(O)O
• Canonical SMILES: COc1c(F)cc(c(c1F)B(O)O)F
• InChI: InChI=1S/C7H6BF3O3/c1-14-7-4(10)2-3(9)5(6(7)11)8(12)13/h2,12-13H,1H3
• InChIKey: RDORBPOVXUMTLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-trifluoro-3-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2,4,6-trifluoro-3-methoxyphenylboronic acid
• Synonyms: 3-Methoxy-2,4,6-trifluorophenylboronic acid; 3-METHOXY-2,4,6-TRIFLUOROPHENYLBORONIC ACID; 3-甲氧基-2,4,6-三氟苯基硼酸

Database IDs

• CAS Number: 849062-08-4
• MDL Number: MFCD07369755
• PubChem SID: 162236874; 24883705
• PubChem CID: 16217883

CALCULATED PROPERTIES

• Acid pKa: 7.6440578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.802511
• LogD (pH = 7.4): 1.6101129
• Log P: 1.8056
• Molar Refractivity: 37.7159 cm^3
• Polarizability: 15.4902525 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H6BF3O3

DETAILS

Sigma Aldrich - 652202

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle