[3-(2-hydroxyethyl)phenyl]boronic acid

• ChemBase ID: 78611
• Molecular Formular: C8H11BO3
• Molecular Mass: 165.98214
• Monoisotopic Mass: 166.08012461
• SMILES: B(c1cc(ccc1)CCO)(O)O
• Canonical SMILES: OCCc1cccc(c1)B(O)O
• InChI: InChI=1S/C8H11BO3/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6,10-12H,4-5H2
• InChIKey: GCSYFWQBJAJDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-hydroxyethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(2-hydroxyethyl)phenylboronic acid
• Synonyms: 3-(2-Hydroxyethyl)benzeneboronic acid 98%; (3-(2-Hydroxyethyl)phenyl)boronic acid

Database IDs

• CAS Number: 647853-32-5
• MDL Number: MFCD03095123
• PubChem SID: 162043374
• PubChem CID: 21091620

CALCULATED PROPERTIES

• Acid pKa: 8.761464
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0559635
• LogD (pH = 7.4): 1.0378045
• Log P: 1.0562
• Molar Refractivity: 42.1744 cm^3
• Polarizability: 17.756617 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-93°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 97%