(2,6-dichloro-3-formylphenyl)boronic acid

• ChemBase ID: 77147
• Molecular Formular: C7H5BCl2O3
• Molecular Mass: 218.8298
• Monoisotopic Mass: 217.97087978
• SMILES: Clc1c(c(ccc1C=O)Cl)B(O)O
• Canonical SMILES: O=Cc1ccc(c(c1Cl)B(O)O)Cl
• InChI: InChI=1S/C7H5BCl2O3/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-3,12-13H
• InChIKey: RZQRUQWEJZRMKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dichloro-3-formylphenyl)boronic acid
• IUPAC Traditional name: 2,6-dichloro-3-formylphenylboronic acid
• Synonyms: 2,6-Dichloro-3-formylbenzeneboronic acid; 2,6-DICHLORO-3-FORMYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 1218790-87-4
• MDL Number: MFCD06796322
• PubChem SID: 162042021
• PubChem CID: 44118738

CALCULATED PROPERTIES

• Acid pKa: 7.993035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3499143
• LogD (pH = 7.4): 2.2529812
• Log P: 2.3513
• Molar Refractivity: 46.7971 cm^3
• Polarizability: 19.332048 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-154°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%