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

• ChemBase ID: 32741
• Molecular Formular: C9H10BFO4
• Molecular Mass: 211.9827032
• Monoisotopic Mass: 212.06561742
• SMILES: c1(c(ccc(c1)C(=O)OCC)F)B(O)O
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C9H10BFO4/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,13-14H,2H2,1H3
• InChIKey: QXIIYFKTSGJTNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(ethoxycarbonyl)-2-fluorophenyl]boronic acid
• IUPAC Traditional name: 5-(ethoxycarbonyl)-2-fluorophenylboronic acid
• Synonyms: 2-Fluoro-5-ethoxycarbonylphenylboronic acid; 5-(Ethoxycarbonyl)-2-fluorobenzeneboronic acid 97%

Database IDs

• CAS Number: 874219-60-0
• MDL Number: MFCD08235094
• PubChem SID: 160996048
• PubChem CID: 44717604

CALCULATED PROPERTIES

• Acid pKa: 8.02523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2681131
• LogD (pH = 7.4): 2.1774333
• Log P: 2.2694
• Molar Refractivity: 47.5938 cm^3
• Polarizability: 19.561043 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-99°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false