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

• ChemBase ID: 87721
• Molecular Formular: C8H8BClO4
• Molecular Mass: 214.41072
• Monoisotopic Mass: 214.02041682
• SMILES: B(c1c(ccc(c1)C(=O)OC)Cl)(O)O
• Canonical SMILES: COC(=O)c1ccc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C8H8BClO4/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,12-13H,1H3
• InChIKey: LZMDHZSRUQKDFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-5-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-5-(methoxycarbonyl)phenylboronic acid
• Synonyms: 2-Chloro-5-(methoxycarbonyl)benzeneboronic acid 98%

Database IDs

• CAS Number: 913835-92-4
• MDL Number: MFCD08689528
• PubChem SID: 162074761
• PubChem CID: 44119360

CALCULATED PROPERTIES

• Acid pKa: 8.240097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.304615
• LogD (pH = 7.4): 2.247066
• Log P: 2.3054
• Molar Refractivity: 47.4336 cm^3
• Polarizability: 19.92195 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-232°C

Safety Information

• Storage Warning: Irritant