(3-ethylphenyl)boronic acid

• ChemBase ID: 63892
• Molecular Formular: C8H11BO2
• Molecular Mass: 149.98274
• Monoisotopic Mass: 150.08520999
• SMILES: B(c1cc(ccc1)CC)(O)O
• Canonical SMILES: CCc1cccc(c1)B(O)O
• InChI: InChI=1S/C8H11BO2/c1-2-7-4-3-5-8(6-7)9(10)11/h3-6,10-11H,2H2,1H3
• InChIKey: JIMVRUCDZGFJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethylphenyl)boronic acid
• IUPAC Traditional name: 3-ethylphenylboronic acid
• Synonyms: 3-Ethylphenylboronic acid

Database IDs

• CAS Number: 90555-65-0
• MDL Number: MFCD06657721
• PubChem SID: 162029631
• PubChem CID: 16427138

CALCULATED PROPERTIES

• Acid pKa: 8.771527
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.503069
• LogD (pH = 7.4): 2.4853172
• Log P: 2.5033
• Molar Refractivity: 40.2457 cm^3
• Polarizability: 17.141525 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%