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

• ChemBase ID: 810441
• Molecular Formular: C11H15BClNO3
• Molecular Mass: 255.5057
• Monoisotopic Mass: 255.08335143
• SMILES: B(O)(O)c1cc(c(cc1)Cl)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cc(ccc1Cl)B(O)O)CC
• InChI: InChI=1S/C11H15BClNO3/c1-3-14(4-2)11(15)9-7-8(12(16)17)5-6-10(9)13/h5-7,16-17H,3-4H2,1-2H3
• InChIKey: JLDCVUGASMQNGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-3-(diethylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-chloro-3-(diethylcarbamoyl)phenylboronic acid
• Synonyms: 4-CHLORO-3-(N,N-DIETHYLCARBAMOYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 871332-68-2

CALCULATED PROPERTIES

• Acid pKa: 8.608941
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9865639
• LogD (pH = 7.4): 1.9609908
• Log P: 1.9869
• Molar Refractivity: 63.7773 cm^3
• Polarizability: 25.654459 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%