[5-chloro-2-(methoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 75813
• Molecular Formular: C8H8BClO4
• Molecular Mass: 214.41072
• Monoisotopic Mass: 214.02041682
• SMILES: O=C(c1ccc(cc1B(O)O)Cl)OC
• Canonical SMILES: COC(=O)c1ccc(cc1B(O)O)Cl
• InChI: InChI=1S/C8H8BClO4/c1-14-8(11)6-3-2-5(10)4-7(6)9(12)13/h2-4,12-13H,1H3
• InChIKey: JHPMDNPILTXCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-2-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 5-chloro-2-(methoxycarbonyl)phenylboronic acid
• Synonyms: 5-Chloro-2-(methoxycarbonyl)benzeneboronic acid; (5-Chloro-2-(methoxycarbonyl)phenyl)boronic acid

Database IDs

• CAS Number: 957062-64-5
• MDL Number: MFCD09878336
• PubChem SID: 162040731
• PubChem CID: 44118633

CALCULATED PROPERTIES

• Acid pKa: 8.1057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3043306
• LogD (pH = 7.4): 2.2276878
• Log P: 2.3054
• Molar Refractivity: 47.4336 cm^3
• Polarizability: 19.91538 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%