3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid

• ChemBase ID: 816261
• Molecular Formular: C9H9BO4
• Molecular Mass: 191.97636
• Monoisotopic Mass: 192.05938917
• SMILES: B(O)(O)c1ccc(cc1)C=CC(=O)O
• Canonical SMILES: OC(=O)C=Cc1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)
• InChIKey: IEMLKNHGGSYOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid
• Synonyms: 4-(2-CARBOXYVINYL)BENZENEBORONIC ACID

Database IDs

• CAS Number: 151169-68-5

CALCULATED PROPERTIES

• Acid pKa: 3.8644722
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.35250932
• LogD (pH = 7.4): -1.3244487
• Log P: 1.9943
• Molar Refractivity: 47.6054 cm^3
• Polarizability: 19.41525 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%