2-hydroxyethyl hydrogen [3-(propan-2-yl)phenyl]boronate

• ChemBase ID: 813630
• Molecular Formular: C11H17BO3
• Molecular Mass: 208.06188
• Monoisotopic Mass: 208.1270748
• SMILES: B(O)(c1cc(ccc1)C(C)C)OCCO
• Canonical SMILES: OCCOB(c1cccc(c1)C(C)C)O
• InChI: InChI=1S/C11H17BO3/c1-9(2)10-4-3-5-11(8-10)12(14)15-7-6-13/h3-5,8-9,13-14H,6-7H2,1-2H3
• InChIKey: JOWWRLNQAXUYHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyethyl hydrogen [3-(propan-2-yl)phenyl]boronate
• IUPAC Traditional name: 2-hydroxyethyl hydrogen 3-isopropylphenylboronate
• Synonyms: 3-ISOPROPYLBENZENEBORONIC ACID ETHYLENE GLYCOL ESTER

Database IDs

• CAS Number: 374537-96-9

CALCULATED PROPERTIES

• Acid pKa: 9.022727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8184705
• LogD (pH = 7.4): 2.8084252
• Log P: 2.8186
• Molar Refractivity: 55.5689 cm^3
• Polarizability: 23.352917 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%