(3-butoxy-5-formylphenyl)boronic acid

• ChemBase ID: 291266
• Molecular Formular: C11H15BO4
• Molecular Mass: 222.0454
• Monoisotopic Mass: 222.10633936
• SMILES: O=Cc1cc(OCCCC)cc(B(O)O)c1
• Canonical SMILES: CCCCOc1cc(C=O)cc(c1)B(O)O
• InChI: InChI=1S/C11H15BO4/c1-2-3-4-16-11-6-9(8-13)5-10(7-11)12(14)15/h5-8,14-15H,2-4H2,1H3
• InChIKey: OXIDCSRUHBZBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-butoxy-5-formylphenyl)boronic acid
• IUPAC Traditional name: 3-butoxy-5-formylphenylboronic acid
• Synonyms: (3-Butoxy-5-formylphenyl)boronic acid

Database IDs

• CAS Number: 1072951-70-2
• MDL Number: MFCD08705271
• PubChem SID: 180676797
• PubChem CID: 16218194

CALCULATED PROPERTIES

• Acid pKa: 8.533835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2696006
• LogD (pH = 7.4): 2.2393677
• Log P: 2.27
• Molar Refractivity: 57.5243 cm^3
• Polarizability: 23.475582 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%