[3-chloro-5-(diethylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 75649
• Molecular Formular: C11H15BClNO3
• Molecular Mass: 255.5057
• Monoisotopic Mass: 255.08335143
• SMILES: Clc1cc(cc(c1)C(=O)N(CC)CC)B(O)O
• Canonical SMILES: CCN(C(=O)c1cc(Cl)cc(c1)B(O)O)CC
• InChI: InChI=1S/C11H15BClNO3/c1-3-14(4-2)11(15)8-5-9(12(16)17)7-10(13)6-8/h5-7,16-17H,3-4H2,1-2H3
• InChIKey: KVYOLHXPKSCLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-5-(diethylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-5-(diethylcarbamoyl)phenylboronic acid
• Synonyms: 3-Borono-5-chloro-N-diethylbenzamide; 3-Chloro-5-(diethylcarbamoyl)benzeneboronic acid; (3-Chloro-5-(diethylcarbamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 957120-59-1
• MDL Number: MFCD09800862
• PubChem SID: 162040567
• PubChem CID: 44118602

CALCULATED PROPERTIES

• Acid pKa: 8.504965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9864731
• LogD (pH = 7.4): 1.9542392
• Log P: 1.9869
• Molar Refractivity: 63.7773 cm^3
• Polarizability: 25.633545 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%