[4-chloro-3-(ethoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 92659
• Molecular Formular: C9H10BClO4
• Molecular Mass: 228.4373
• Monoisotopic Mass: 228.03606688
• SMILES: B(c1cc(c(cc1)Cl)C(=O)OCC)(O)O
• Canonical SMILES: CCOC(=O)c1cc(ccc1Cl)B(O)O
• InChI: InChI=1S/C9H10BClO4/c1-2-15-9(12)7-5-6(10(13)14)3-4-8(7)11/h3-5,13-14H,2H2,1H3
• InChIKey: HYQMEDIXHJXOND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-3-(ethoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-chloro-3-(ethoxycarbonyl)phenylboronic acid
• Synonyms: 4-Chloro-3-(ethoxycarbonyl)benzeneboronic acid 96%

Database IDs

• CAS Number: 874219-46-2
• MDL Number: MFCD08235062
• PubChem SID: 162079357
• PubChem CID: 44119820

CALCULATED PROPERTIES

• Acid pKa: 8.578302
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6475394
• LogD (pH = 7.4): 2.620156
• Log P: 2.6479
• Molar Refractivity: 52.1822 cm^3
• Polarizability: 21.756784 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-164°C

Safety Information

• Storage Warning: Irritant/Keep Cold