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

• ChemBase ID: 813625
• Molecular Formular: C9H9BO4
• Molecular Mass: 191.97636
• Monoisotopic Mass: 192.05938917
• SMILES: B(O)(O)c1c(cccc1)C=CC(=O)O
• Canonical SMILES: OC(=O)C=Cc1ccccc1B(O)O
• InChI: InChI=1S/C9H9BO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6,13-14H,(H,11,12)
• InChIKey: OPFDGNUJQALQFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1200806-17-2

CALCULATED PROPERTIES

• Acid pKa: 3.8756244
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.36324295
• LogD (pH = 7.4): -1.3229594
• Log P: 1.9943
• Molar Refractivity: 47.6054 cm^3
• Polarizability: 19.416069 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%