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

• ChemBase ID: 88783
• Molecular Formular: C9H11BClNO3
• Molecular Mass: 227.45254
• Monoisotopic Mass: 227.0520513
• SMILES: B(c1cc(c(cc1)C(=O)N(C)C)Cl)(O)O
• Canonical SMILES: CN(C(=O)c1ccc(cc1Cl)B(O)O)C
• InChI: InChI=1S/C9H11BClNO3/c1-12(2)9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,1-2H3
• InChIKey: FRYXYHGYFIBOQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(dimethylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-4-(dimethylcarbamoyl)phenylboronic acid
• Synonyms: 4-Borono-2-chloro-N,N-dimethylbenzamide; 3-Chloro-4-(dimethylcarbamoyl)benzeneboronic acid 98%; 3-CHLORO-4-(N,N-DIMETHYLCARBAMOYL)BENZENEBORONIC ACID

Database IDs

• CAS Number: 850589-47-8
• MDL Number: MFCD07363772
• PubChem SID: 162075690
• PubChem CID: 44119415

CALCULATED PROPERTIES

• Acid pKa: 8.517897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3014857
• LogD (pH = 7.4): 1.2701627
• Log P: 1.3019
• Molar Refractivity: 54.2801 cm^3
• Polarizability: 21.989353 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 98%