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

• ChemBase ID: 75659
• Molecular Formular: C9H11BClNO3
• Molecular Mass: 227.45254
• Monoisotopic Mass: 227.0520513
• SMILES: Clc1cc(cc(c1)C(=O)N(C)C)B(O)O
• Canonical SMILES: Clc1cc(cc(c1)C(=O)N(C)C)B(O)O
• InChI: InChI=1S/C9H11BClNO3/c1-12(2)9(13)6-3-7(10(14)15)5-8(11)4-6/h3-5,14-15H,1-2H3
• InChIKey: CBWMBTZDVFPIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 957120-57-9
• MDL Number: MFCD09800861
• PubChem SID: 162040577
• PubChem CID: 44118787

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.505261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3014734
• LogD (pH = 7.4): 1.2692608
• Log P: 1.3019
• Molar Refractivity: 54.2801 cm^3
• Polarizability: 21.973309 Å^3
• Polar Surface Area: 60.77 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%