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

• ChemBase ID: 32797
• Molecular Formular: C9H10BFO4
• Molecular Mass: 211.9827032
• Monoisotopic Mass: 212.06561742
• SMILES: c1(cc(c(cc1)F)C(=O)OCC)B(O)O
• Canonical SMILES: CCOC(=O)c1cc(ccc1F)B(O)O
• InChI: InChI=1S/C9H10BFO4/c1-2-15-9(12)7-5-6(10(13)14)3-4-8(7)11/h3-5,13-14H,2H2,1H3
• InChIKey: YCXMTPOFCTUKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(ethoxycarbonyl)-4-fluorophenyl]boronic acid
• IUPAC Traditional name: 3-(ethoxycarbonyl)-4-fluorophenylboronic acid
• Synonyms: (3-Ethoxycarbonyl-4-fluorophenyl)boronic acid; 3-Ethoxycarbonyl-4-fluorophenylboronic acid; 3-(Ethoxycarbonyl)-4-fluorobenzeneboronic acid 98%

Database IDs

• CAS Number: 874219-36-0
• MDL Number: MFCD08061836
• PubChem SID: 160996104
• PubChem CID: 24901771

CALCULATED PROPERTIES

• Acid pKa: 8.625392
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2690766
• LogD (pH = 7.4): 2.2444267
• Log P: 2.2694
• Molar Refractivity: 47.5938 cm^3
• Polarizability: 19.560474 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-152°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%; 98%