(2-carbamoyl-5-chlorophenyl)boronic acid

• ChemBase ID: 291397
• Molecular Formular: C7H7BClNO3
• Molecular Mass: 199.39938
• Monoisotopic Mass: 199.02075117
• SMILES: Clc1ccc(C(=O)N)c(B(O)O)c1
• Canonical SMILES: Clc1ccc(c(c1)B(O)O)C(=O)N
• InChI: InChI=1S/C7H7BClNO3/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,12-13H,(H2,10,11)
• InChIKey: ANUCOOWCIFLMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-carbamoyl-5-chlorophenyl)boronic acid
• IUPAC Traditional name: 2-carbamoyl-5-chlorophenylboronic acid
• Synonyms: (2-Carbamoyl-5-chlorophenyl)boronic acid

Database IDs

• CAS Number: 1313617-51-4
• MDL Number: MFCD18311844
• PubChem SID: 180676928
• PubChem CID: 53216538

CALCULATED PROPERTIES

• Acid pKa: 8.227953
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8080924
• LogD (pH = 7.4): 0.7490176
• Log P: 0.8089
• Molar Refractivity: 44.4867 cm^3
• Polarizability: 18.328112 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%