[5-(dihydroxyboranyl)-2-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 89903
• Molecular Formular: C9H14B2O5
• Molecular Mass: 223.82646
• Monoisotopic Mass: 224.10273435
• SMILES: B(c1cc(c(cc1)OC(C)C)B(O)O)(O)O
• Canonical SMILES: CC(Oc1ccc(cc1B(O)O)B(O)O)C
• InChI: InChI=1S/C9H14B2O5/c1-6(2)16-9-4-3-7(10(12)13)5-8(9)11(14)15/h3-6,12-15H,1-2H3
• InChIKey: VRCVZJKLYXTQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(dihydroxyboranyl)-2-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 5-(dihydroxyboranyl)-2-isopropoxyphenylboronic acid
• Synonyms: 4-Isopropoxybenzene-1,3-bisboronic acid 98%

Database IDs

• CAS Number: 850568-40-0
• MDL Number: MFCD04115638
• PubChem SID: 162076758
• PubChem CID: 5162251

CALCULATED PROPERTIES

• Acid pKa: 8.17357
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.7349848
• LogD (pH = 7.4): 1.6671616
• Log P: 1.7359
• Molar Refractivity: 50.7796 cm^3
• Polarizability: 22.959791 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108°C

Safety Information

• Storage Warning: Irritant