(2,4-dichloro-5-ethoxyphenyl)boronic acid

• ChemBase ID: 291056
• Molecular Formular: C8H9BCl2O3
• Molecular Mass: 234.87226
• Monoisotopic Mass: 234.00217991
• SMILES: CCOc1c(Cl)cc(Cl)c(B(O)O)c1
• Canonical SMILES: CCOc1cc(B(O)O)c(cc1Cl)Cl
• InChI: InChI=1S/C8H9BCl2O3/c1-2-14-8-3-5(9(12)13)6(10)4-7(8)11/h3-4,12-13H,2H2,1H3
• InChIKey: VVHOCDCNPFIXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dichloro-5-ethoxyphenyl)boronic acid
• IUPAC Traditional name: 2,4-dichloro-5-ethoxyphenylboronic acid
• Synonyms: (2,4-Dichloro-5-ethoxyphenyl)boronic acid

Database IDs

• CAS Number: 915200-81-6
• PubChem SID: 180676587
• PubChem CID: 53216444

CALCULATED PROPERTIES

• Acid pKa: 8.306256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7649257
• LogD (pH = 7.4): 2.7150497
• Log P: 2.7656
• Molar Refractivity: 51.4249 cm^3
• Polarizability: 21.753721 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%