{2-[(2-chloro-4-fluorophenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 276766
• Molecular Formular: C13H11BClFO3
• Molecular Mass: 280.4870432
• Monoisotopic Mass: 280.04738051
• SMILES: c1(B(O)O)c(OCc2c(cc(cc2)F)Cl)cccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)COc1ccccc1B(O)O
• InChI: InChI=1S/C13H11BClFO3/c15-12-7-10(16)6-5-9(12)8-19-13-4-2-1-3-11(13)14(17)18/h1-7,17-18H,8H2
• InChIKey: FTSJBROJHPEWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2-chloro-4-fluorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 2-[(2-chloro-4-fluorophenyl)methoxy]phenylboronic acid
• Synonyms: {2-[(2-chloro-4-fluorophenyl)methoxy]phenyl}boranediol

Database IDs

• MDL Number: MFCD12463465
• PubChem SID: 164332676
• PubChem CID: 43327858

CALCULATED PROPERTIES

• Acid pKa: 8.415256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8206754
• LogD (pH = 7.4): 3.7813768
• Log P: 3.8212
• Molar Refractivity: 66.7005 cm^3
• Polarizability: 27.218294 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.138

Product Information

• Purity: 95%