[3,5-diformyl-2-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 141334
• Molecular Formular: C11H13BO5
• Molecular Mass: 236.02892
• Monoisotopic Mass: 236.08560392
• SMILES: B(c1cc(cc(c1OC(C)C)C=O)C=O)(O)O
• Canonical SMILES: O=Cc1cc(C=O)c(c(c1)B(O)O)OC(C)C
• InChI: InChI=1S/C11H13BO5/c1-7(2)17-11-9(6-14)3-8(5-13)4-10(11)12(15)16/h3-7,15-16H,1-2H3
• InChIKey: MZTOPIAFLPHQPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-diformyl-2-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 3,5-diformyl-2-isopropoxyphenylboronic acid
• Synonyms: (3,5-Diformyl-2-isopropoxyphenyl)boronic acid; 3,5-Diformyl-2-isopropoxyphenylboronic acid; 3,5-二甲酰基-2-异丙氧基苯硼酸

Database IDs

• CAS Number: 1072951-68-8
• MDL Number: MFCD09750451
• PubChem SID: 162235568; 24885582
• PubChem CID: 16218357

CALCULATED PROPERTIES

• Acid pKa: 8.195569
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4928303
• LogD (pH = 7.4): 1.4295092
• Log P: 1.4937
• Molar Refractivity: 59.4021 cm^3
• Polarizability: 23.565615 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-113 °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 - 680648

Packaging
1 g in glass bottle