(3-methyl-4-propoxyphenyl)boronic acid

• ChemBase ID: 75840
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: B(c1cc(c(cc1)OCCC)C)(O)O
• Canonical SMILES: CCCOc1ccc(cc1C)B(O)O
• InChI: InChI=1S/C10H15BO3/c1-3-6-14-10-5-4-9(11(12)13)7-8(10)2/h4-5,7,12-13H,3,6H2,1-2H3
• InChIKey: DXQZYSHXBAHHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-4-propoxyphenyl)boronic acid
• IUPAC Traditional name: 3-methyl-4-propoxyphenylboronic acid
• Synonyms: 3-Methyl-4-propoxybenzeneboronic acid; (4-PROPOXY-3-METHYLPHENYL)BORONIC ACID

Database IDs

• CAS Number: 279262-88-3
• MDL Number: MFCD06659872
• PubChem SID: 162040758
• PubChem CID: 23005369

CALCULATED PROPERTIES

• Acid pKa: 8.898762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6652277
• LogD (pH = 7.4): 2.6519141
• Log P: 2.6654
• Molar Refractivity: 51.3805 cm^3
• Polarizability: 21.496557 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 98%