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

• ChemBase ID: 94422
• Molecular Formular: C9H10BFO4
• Molecular Mass: 211.9827032
• Monoisotopic Mass: 212.06561742
• SMILES: B(c1cc(cc(c1)F)C(=O)OCC)(O)O
• Canonical SMILES: CCOC(=O)c1cc(F)cc(c1)B(O)O
• InChI: InChI=1S/C9H10BFO4/c1-2-15-9(12)6-3-7(10(13)14)5-8(11)4-6/h3-5,13-14H,2H2,1H3
• InChIKey: HJLWJMNBGUVWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(ethoxycarbonyl)-5-fluorophenyl]boronic acid
• IUPAC Traditional name: 3-(ethoxycarbonyl)-5-fluorophenylboronic acid
• Synonyms: 3-Fluoro-5-(ethoxycarbonyl)benzeneboronic acid 97%; (3-(Ethoxycarbonyl)-5-fluorophenyl)boronic acid; 3-FLUORO-5-ETHOXYCARBONYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 871329-85-0
• MDL Number: MFCD07363792
• PubChem SID: 162081076
• PubChem CID: 44717208

CALCULATED PROPERTIES

• Acid pKa: 8.409472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2688682
• LogD (pH = 7.4): 2.2290685
• Log P: 2.2694
• Molar Refractivity: 47.5938 cm^3
• Polarizability: 19.559978 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-150°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%; 98%