(3,5-diformyl-2-propoxyphenyl)boronic acid

• ChemBase ID: 141021
• Molecular Formular: C11H13BO5
• Molecular Mass: 236.02892
• Monoisotopic Mass: 236.08560392
• SMILES: B(c1cc(cc(c1OCCC)C=O)C=O)(O)O
• Canonical SMILES: CCCOc1c(C=O)cc(cc1B(O)O)C=O
• InChI: InChI=1S/C11H13BO5/c1-2-3-17-11-9(7-14)4-8(6-13)5-10(11)12(15)16/h4-7,15-16H,2-3H2,1H3
• InChIKey: OSVFOHHYFMQYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-diformyl-2-propoxyphenyl)boronic acid
• IUPAC Traditional name: 3,5-diformyl-2-propoxyphenylboronic acid
• Synonyms: 3,5-Diformyl-2-propoxyphenylboronic acid; (3,5-Diformyl-2-propoxyphenyl)boronic acid; 3,5-二甲酰基-2-丙氧基苯硼酸

Database IDs

• CAS Number: 1072951-92-8
• MDL Number: MFCD09750469
• PubChem SID: 24885809; 162235257
• PubChem CID: 16218393

CALCULATED PROPERTIES

• Acid pKa: 8.19824
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5483356
• LogD (pH = 7.4): 1.4853754
• Log P: 1.5492
• Molar Refractivity: 59.5073 cm^3
• Polarizability: 23.565737 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C11H13BO5

DETAILS

Sigma Aldrich - 684546

General description
May contain varying amounts of anhydride.
Packaging
1 g in glass bottle