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

• ChemBase ID: 32857
• Molecular Formular: C9H10BFO4
• Molecular Mass: 211.9827032
• Monoisotopic Mass: 212.06561742
• SMILES: c1(cc(c(cc1)C(=O)OCC)F)B(O)O
• Canonical SMILES: CCOC(=O)c1ccc(cc1F)B(O)O
• InChI: InChI=1S/C9H10BFO4/c1-2-15-9(12)7-4-3-6(10(13)14)5-8(7)11/h3-5,13-14H,2H2,1H3
• InChIKey: CXSPPZZTTSHTMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(ethoxycarbonyl)-3-fluorophenyl]boronic acid
• IUPAC Traditional name: 4-(ethoxycarbonyl)-3-fluorophenylboronic acid
• Synonyms: 4-(Ethoxycarbonyl)-3-fluorobenzeneboronic acid 95%; 4-Ethoxycarbonyl-3-fluorophenylboronic acid

Database IDs

• CAS Number: 874288-38-7
• MDL Number: MFCD06656274
• PubChem SID: 160996164
• PubChem CID: 2763245

CALCULATED PROPERTIES

• Acid pKa: 8.379716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2688305
• LogD (pH = 7.4): 2.2263434
• Log P: 2.2694
• Molar Refractivity: 47.5938 cm^3
• Polarizability: 19.562078 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-161°C

Safety Information

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

Product Information

• Purity: 98%