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

• ChemBase ID: 142742
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: B(c1cc(cc(c1)OC(C)C)C=O)(O)O
• Canonical SMILES: O=Cc1cc(OC(C)C)cc(c1)B(O)O
• InChI: InChI=1S/C10H13BO4/c1-7(2)15-10-4-8(6-12)3-9(5-10)11(13)14/h3-7,13-14H,1-2H3
• InChIKey: TYKYVLDAFDKFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-formyl-5-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 3-formyl-5-isopropoxyphenylboronic acid
• Synonyms: 3-Formyl-5-isopropoxyphenylboronic acid; (3-Formyl-5-isopropoxyphenyl)boronic acid; 3-甲酰-5-异丙氧基苯基硼酸

Database IDs

• CAS Number: 871125-79-0
• MDL Number: MFCD07784396
• PubChem SID: 162236968; 24884298
• PubChem CID: 16218058

CALCULATED PROPERTIES

• Acid pKa: 8.533025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8177999
• LogD (pH = 7.4): 1.7875124
• Log P: 1.8182
• Molar Refractivity: 52.8181 cm^3
• Polarizability: 21.638592 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-118 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95+%; 96%
• Empirical Formula (Hill Notation): C10H13BO4

DETAILS

Sigma Aldrich - 657557

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle