{4-[(benzyloxy)carbonyl]-2-fluorophenyl}boronic acid

• ChemBase ID: 299099
• Molecular Formular: C14H12BFO4
• Molecular Mass: 274.0520832
• Monoisotopic Mass: 274.08126748
• SMILES: C(c1ccccc1)OC(=O)c1cc(c(cc1)B(O)O)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)B(O)O)OCc1ccccc1
• InChI: InChI=1S/C14H12BFO4/c16-13-8-11(6-7-12(13)15(18)19)14(17)20-9-10-4-2-1-3-5-10/h1-8,18-19H,9H2
• InChIKey: DOERPIDBVIPDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(benzyloxy)carbonyl]-2-fluorophenyl}boronic acid
• IUPAC Traditional name: 4-[(benzyloxy)carbonyl]-2-fluorophenylboronic acid
• Synonyms: 4-Benzyloxycarbonyl-2-fluorobenzeneboronic acid

Database IDs

• MDL Number: MFCD20040311
• PubChem SID: 180684630
• PubChem CID: 71742045

CALCULATED PROPERTIES

• Acid pKa: 7.9744744
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7020538
• LogD (pH = 7.4): 3.6013546
• Log P: 3.7035
• Molar Refractivity: 67.4578 cm^3
• Polarizability: 27.232115 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%