{5-chloro-2-[(2,2-dimethylpropoxy)carbonyl]phenyl}boronic acid

• ChemBase ID: 813504
• Molecular Formular: C12H16BClO4
• Molecular Mass: 270.51704
• Monoisotopic Mass: 270.08301707
• SMILES: B(O)(O)c1c(ccc(c1)Cl)C(=O)OCC(C)(C)C
• Canonical SMILES: Clc1ccc(c(c1)B(O)O)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C12H16BClO4/c1-12(2,3)7-18-11(15)9-5-4-8(14)6-10(9)13(16)17/h4-6,16-17H,7H2,1-3H3
• InChIKey: YTWKNWCOCNXTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-chloro-2-[(2,2-dimethylpropoxy)carbonyl]phenyl}boronic acid
• IUPAC Traditional name: 5-chloro-2-[(2,2-dimethylpropoxy)carbonyl]phenylboronic acid
• Synonyms: (5-CHLORO-2-[(2,2-DIMETHYLPROPOXY)CARBONYL]PHENYL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.104957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.023729
• LogD (pH = 7.4): 3.946966
• Log P: 4.0248
• Molar Refractivity: 65.5759 cm^3
• Polarizability: 27.228533 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%