[2-(ethoxycarbonyl)-5-fluorophenyl]boronic acid

• ChemBase ID: 96837
• Molecular Formular: C9H10BFO4
• Molecular Mass: 211.9827032
• Monoisotopic Mass: 212.06561742
• SMILES: O=C(c1ccc(cc1B(O)O)F)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1B(O)O)F
• InChI: InChI=1S/C9H10BFO4/c1-2-15-9(12)7-4-3-6(11)5-8(7)10(13)14/h3-5,13-14H,2H2,1H3
• InChIKey: DIHBRMAJVXAIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(ethoxycarbonyl)-5-fluorophenyl]boronic acid
• IUPAC Traditional name: 2-(ethoxycarbonyl)-5-fluorophenylboronic acid
• Synonyms: Ethyl 2-borono-4-fluorobenzoate; 2-(Ethoxycarbonyl)-5-fluorobenzeneboronic acid

Database IDs

• CAS Number: 957062-87-2
• PubChem SID: 162083482
• PubChem CID: 45933624

CALCULATED PROPERTIES

• Acid pKa: 8.036132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.268145
• LogD (pH = 7.4): 2.1794868
• Log P: 2.2694
• Molar Refractivity: 47.5938 cm^3
• Polarizability: 19.561745 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant