(4-chloro-3-ethoxyphenyl)boronic acid

• ChemBase ID: 291455
• Molecular Formular: C8H10BClO3
• Molecular Mass: 200.4272
• Monoisotopic Mass: 200.04115226
• SMILES: CCOc1cc(B(O)O)ccc1Cl
• Canonical SMILES: CCOc1cc(ccc1Cl)B(O)O
• InChI: InChI=1S/C8H10BClO3/c1-2-13-8-5-6(9(11)12)3-4-7(8)10/h3-5,11-12H,2H2,1H3
• InChIKey: WYEAKFIRTXVYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-ethoxyphenyl)boronic acid
• IUPAC Traditional name: 4-chloro-3-ethoxyphenylboronic acid
• Synonyms: (4-Chloro-3-ethoxyphenyl)boronic acid; 4-CHLORO-3-ETHOXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 900174-62-1
• MDL Number: MFCD08701724
• PubChem SID: 180676986
• PubChem CID: 23005379

CALCULATED PROPERTIES

• Acid pKa: 8.651377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2472954
• LogD (pH = 7.4): 2.2240386
• Log P: 2.2476
• Molar Refractivity: 46.6201 cm^3
• Polarizability: 19.813644 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%