(2,4-dibutoxyphenyl)boronic acid

• ChemBase ID: 142413
• Molecular Formular: C14H23BO4
• Molecular Mass: 266.14102
• Monoisotopic Mass: 266.16893962
• SMILES: B(c1ccc(cc1OCCCC)OCCCC)(O)O
• Canonical SMILES: CCCCOc1ccc(c(c1)OCCCC)B(O)O
• InChI: InChI=1S/C14H23BO4/c1-3-5-9-18-12-7-8-13(15(16)17)14(11-12)19-10-6-4-2/h7-8,11,16-17H,3-6,9-10H2,1-2H3
• InChIKey: RZGMDQYKUFKOMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dibutoxyphenyl)boronic acid
• IUPAC Traditional name: 2,4-dibutoxyphenylboronic acid
• Synonyms: 2,4-Dibutoxyphenylboronic acid; 2,4-二丁氧基苯基硼酸

Database IDs

• CAS Number: 870778-89-5
• MDL Number: MFCD07784348
• PubChem SID: 162236643; 24883798
• PubChem CID: 16217895

CALCULATED PROPERTIES

• Acid pKa: 8.538696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.548805
• LogD (pH = 7.4): 3.518896
• Log P: 3.5492
• Molar Refractivity: 71.2771 cm^3
• Polarizability: 29.617672 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-104 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413

Product Information

• Empirical Formula (Hill Notation): C14H23BO4

DETAILS

Sigma Aldrich - 650994

Packaging
1 g in glass bottle
Application
Reactant for:
• Synthesis of phenoxazine dyes for dye-sensitized solar cells1
• Sythesis of donors for comparison of structural and spectral characteristics of chromophores for dye-sensitized solar cells2