(2,5-dichloro-3-formylphenyl)boronic acid

• ChemBase ID: 802015
• Molecular Formular: C7H5BCl2O3
• Molecular Mass: 218.8298
• Monoisotopic Mass: 217.97087978
• SMILES: B(O)(O)c1c(c(cc(c1)Cl)C=O)Cl
• Canonical SMILES: O=Cc1cc(Cl)cc(c1Cl)B(O)O
• InChI: InChI=1S/C7H5BCl2O3/c9-5-1-4(3-11)7(10)6(2-5)8(12)13/h1-3,12-13H
• InChIKey: ZMTZUARCIXQUEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dichloro-3-formylphenyl)boronic acid
• IUPAC Traditional name: 2,5-dichloro-3-formylphenylboronic acid
• Synonyms: (2,5-DICHLORO-3-FORMYLPHENYL)BORONIC ACID

Database IDs

• CAS Number: 919355-48-9

CALCULATED PROPERTIES

• Acid pKa: 8.213149
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3504646
• LogD (pH = 7.4): 2.2894838
• Log P: 2.3513
• Molar Refractivity: 46.7971 cm^3
• Polarizability: 19.31642 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%