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

• ChemBase ID: 75666
• Molecular Formular: C9H11BClNO3
• Molecular Mass: 227.45254
• Monoisotopic Mass: 227.0520513
• SMILES: Clc1cc(cc(c1)C(=O)NCC)B(O)O
• Canonical SMILES: CCNC(=O)c1cc(Cl)cc(c1)B(O)O
• InChI: InChI=1S/C9H11BClNO3/c1-2-12-9(13)6-3-7(10(14)15)5-8(11)4-6/h3-5,14-15H,2H2,1H3,(H,12,13)
• InChIKey: RDZMWYYVLMBINL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 957120-49-9
• MDL Number: MFCD09800857
• PubChem SID: 162040584
• PubChem CID: 44118789

CALCULATED PROPERTIES

• Acid pKa: 8.506261
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3974743
• LogD (pH = 7.4): 1.3653331
• Log P: 1.3979
• Molar Refractivity: 54.132 cm^3
• Polarizability: 21.973457 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-110°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95+%