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

• ChemBase ID: 89899
• Molecular Formular: C9H10BClO4
• Molecular Mass: 228.4373
• Monoisotopic Mass: 228.03606688
• SMILES: B(c1cc(c(cc1)C(=O)OCC)Cl)(O)O
• Canonical SMILES: CCOC(=O)c1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C9H10BClO4/c1-2-15-9(12)7-4-3-6(10(13)14)5-8(7)11/h3-5,13-14H,2H2,1H3
• InChIKey: TXLCHOOKBILYOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(ethoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-4-(ethoxycarbonyl)phenylboronic acid
• Synonyms: 3-Chloro-4-(ethoxycarbonyl)benzeneboronic acid 98%

Database IDs

• CAS Number: 850568-11-5
• MDL Number: MFCD06659875
• PubChem SID: 162076754
• PubChem CID: 23005370

CALCULATED PROPERTIES

• Acid pKa: 8.431315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6473944
• LogD (pH = 7.4): 2.6094608
• Log P: 2.6479
• Molar Refractivity: 52.1822 cm^3
• Polarizability: 21.752382 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-126°C

Safety Information

• Storage Warning: Irritant