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

• ChemBase ID: 307063
• Molecular Formular: C9H13BO3
• Molecular Mass: 180.00872
• Monoisotopic Mass: 180.09577468
• SMILES: B(c1cc(C(OC)C)ccc1)(O)O
• Canonical SMILES: COC(c1cccc(c1)B(O)O)C
• InChI: InChI=1S/C9H13BO3/c1-7(13-2)8-4-3-5-9(6-8)10(11)12/h3-7,11-12H,1-2H3
• InChIKey: YTWRHNZAXLADDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1287753-32-5
• MDL Number: MFCD08059828

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7956402
• LogD (pH = 7.4): 1.7757349
• Log P: 1.7959
• Molar Refractivity: 46.5894 cm^3
• Polarizability: 19.741379 Å^3
• Polar Surface Area: 49.69 Å^2