(5-ethyl-2-methoxyphenyl)boronic acid

• ChemBase ID: 291166
• Molecular Formular: C9H13BO3
• Molecular Mass: 180.00872
• Monoisotopic Mass: 180.09577468
• SMILES: COc1ccc(CC)cc1B(O)O
• Canonical SMILES: CCc1ccc(c(c1)B(O)O)OC
• InChI: InChI=1S/C9H13BO3/c1-3-7-4-5-9(13-2)8(6-7)10(11)12/h4-6,11-12H,3H2,1-2H3
• InChIKey: RJACNUQXPIDDEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-ethyl-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 5-ethyl-2-methoxyphenylboronic acid
• Synonyms: (5-Ethyl-2-methoxyphenyl)boronic acid

Database IDs

• CAS Number: 847345-37-3
• MDL Number: MFCD18783129
• PubChem SID: 180676697
• PubChem CID: 53216554

CALCULATED PROPERTIES

• Acid pKa: 8.4319315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2500951
• LogD (pH = 7.4): 2.2122128
• Log P: 2.2506
• Molar Refractivity: 46.7089 cm^3
• Polarizability: 19.655426 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%