(3-ethoxy-4-fluorophenyl)boronic acid

• ChemBase ID: 32794
• Molecular Formular: C8H10BFO3
• Molecular Mass: 183.9726032
• Monoisotopic Mass: 184.0707028
• SMILES: c1(cc(c(cc1)F)OCC)B(O)O
• Canonical SMILES: CCOc1cc(ccc1F)B(O)O
• InChI: InChI=1S/C8H10BFO3/c1-2-13-8-5-6(9(11)12)3-4-7(8)10/h3-5,11-12H,2H2,1H3
• InChIKey: IGAMLTGCYDPORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethoxy-4-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-ethoxy-4-fluorophenylboronic acid
• Synonyms: 5-Borono-2-fluorophenetole; 3-Ethoxy-4-fluorobenzeneboronic acid 96%; 3-Ethoxy-4-fluorophenylboronic acid

Database IDs

• CAS Number: 900174-65-4
• MDL Number: MFCD09475831
• PubChem SID: 160996101
• PubChem CID: 44558174

CALCULATED PROPERTIES

• Acid pKa: 8.697203
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8688258
• LogD (pH = 7.4): 1.8478415
• Log P: 1.8691
• Molar Refractivity: 42.0317 cm^3
• Polarizability: 17.605692 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%