[2-chloro-6-(ethoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 814057
• Molecular Formular: C9H10BClO4
• Molecular Mass: 228.4373
• Monoisotopic Mass: 228.03606688
• SMILES: B(O)(O)c1c(cccc1C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cccc(c1B(O)O)Cl
• InChI: InChI=1S/C9H10BClO4/c1-2-15-9(12)6-4-3-5-7(11)8(6)10(13)14/h3-5,13-14H,2H2,1H3
• InChIKey: ODMVEDIUYDWRGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-6-(ethoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-6-(ethoxycarbonyl)phenylboronic acid
• Synonyms: 2-chloro-6-(ethoxycarbonyl)phenylboronic acid

CALCULATED PROPERTIES

• Acid pKa: 7.88957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6461422
• LogD (pH = 7.4): 2.5264845
• Log P: 2.6479
• Molar Refractivity: 52.1822 cm^3
• Polarizability: 21.74543 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%