[4-(1-hydroxyethyl)phenyl]boronic acid

• ChemBase ID: 294862
• Molecular Formular: C8H11BO3
• Molecular Mass: 165.98214
• Monoisotopic Mass: 166.08012461
• SMILES: CC(c1ccc(B(O)O)cc1)O
• Canonical SMILES: OB(c1ccc(cc1)C(O)C)O
• InChI: InChI=1S/C8H11BO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10-12H,1H3
• InChIKey: QORATNLZEOZUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1-hydroxyethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(1-hydroxyethyl)phenylboronic acid
• Synonyms: (4-(1-Hydroxyethyl)phenyl)boronic acid

Database IDs

• CAS Number: 518336-20-4
• MDL Number: MFCD04112543
• PubChem SID: 180680393
• PubChem CID: 9855568

CALCULATED PROPERTIES

• Acid pKa: 8.745888
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2173549
• LogD (pH = 7.4): 1.1985472
• Log P: 1.2176
• Molar Refractivity: 41.8382 cm^3
• Polarizability: 17.82859 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%