(3-butoxy-2,4,6-trifluorophenyl)boronic acid

• ChemBase ID: 142490
• Molecular Formular: C10H12BF3O3
• Molecular Mass: 248.0066896
• Monoisotopic Mass: 248.0831593
• SMILES: B(c1c(cc(c(c1F)OCCCC)F)F)(O)O
• Canonical SMILES: CCCCOc1c(F)cc(c(c1F)B(O)O)F
• InChI: InChI=1S/C10H12BF3O3/c1-2-3-4-17-10-7(13)5-6(12)8(9(10)14)11(15)16/h5,15-16H,2-4H2,1H3
• InChIKey: ZSXDVYMTOUGRDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-butoxy-2,4,6-trifluorophenyl)boronic acid
• IUPAC Traditional name: 3-butoxy-2,4,6-trifluorophenylboronic acid
• Synonyms: 3-Butoxy-2,4,6-trifluorophenylboronic acid; (3-Butoxy-2,4,6-trifluorophenyl)boronic acid; 3-丁氧基-2,4,6-三氟苯基硼酸

Database IDs

• CAS Number: 871126-23-7
• MDL Number: MFCD07784387
• PubChem SID: 24884281; 162236719
• PubChem CID: 16218046

CALCULATED PROPERTIES

• Acid pKa: 7.643362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.009906
• LogD (pH = 7.4): 2.8172598
• Log P: 3.013
• Molar Refractivity: 51.5895 cm^3
• Polarizability: 20.85684 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-123 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C10H12BF3O3

DETAILS

Sigma Aldrich - 657352

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