[2-chloro-4-(ethylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 298893
• Molecular Formular: C9H11BClNO3
• Molecular Mass: 227.45254
• Monoisotopic Mass: 227.0520513
• SMILES: Clc1c(ccc(c1)C(=O)NCC)B(O)O
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C9H11BClNO3/c1-2-12-9(13)6-3-4-7(10(14)15)8(11)5-6/h3-5,14-15H,2H2,1H3,(H,12,13)
• InChIKey: BEIPFBJNFYAOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-4-(ethylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-4-(ethylcarbamoyl)phenylboronic acid
• Synonyms: 2-Chloro-4-(ethylcarbamoyl)phenylboronic acid; 2-Chloro-4-(ethylcarbamoyl)benzeneboronic acid; 2-氯-4-(乙基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125092
• PubChem SID: 180684424
• PubChem CID: 73995968

CALCULATED PROPERTIES

• Acid pKa: 8.262724
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3971546
• LogD (pH = 7.4): 1.342344
• Log P: 1.3979
• Molar Refractivity: 54.132 cm^3
• Polarizability: 21.984047 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%