[3-(1-hydroxyethyl)phenyl]boronic acid

• ChemBase ID: 291621
• Molecular Formular: C8H11BO3
• Molecular Mass: 165.98214
• Monoisotopic Mass: 166.08012461
• SMILES: CC(c1cc(B(O)O)ccc1)O
• Canonical SMILES: OB(c1cccc(c1)C(O)C)O
• InChI: InChI=1S/C8H11BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-6,10-12H,1H3
• InChIKey: HMEWBULOTJOSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1-hydroxyethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(1-hydroxyethyl)phenylboronic acid
• Synonyms: (3-(1-Hydroxyethyl)phenyl)boronic acid

Database IDs

• CAS Number: 1036760-03-8
• MDL Number: MFCD04112541
• PubChem SID: 180677152
• PubChem CID: 46739354

CALCULATED PROPERTIES

• Acid pKa: 8.720839
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2173404
• LogD (pH = 7.4): 1.1974418
• Log P: 1.2176
• Molar Refractivity: 41.8382 cm^3
• Polarizability: 17.828655 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%