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

• ChemBase ID: 298570
• Molecular Formular: C9H11BClNO3
• Molecular Mass: 227.45254
• Monoisotopic Mass: 227.0520513
• SMILES: Clc1c(cc(cc1)C(=O)NCC)B(O)O
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C9H11BClNO3/c1-2-12-9(13)6-3-4-8(11)7(5-6)10(14)15/h3-5,14-15H,2H2,1H3,(H,12,13)
• InChIKey: DMGHPINNRPYVQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-5-(ethylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-5-(ethylcarbamoyl)phenylboronic acid
• Synonyms: 2-Chloro-5-(ethylcarbamoyl)phenylboronic acid; 2-Chloro-5-(ethylcarbamoyl)benzeneboronic acid; 2-氯-5-(乙基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125048
• PubChem SID: 180684101
• PubChem CID: 73995697

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.34334
• Log P: 1.3979
• Molar Refractivity: 54.132 cm^3
• Polarizability: 21.985023 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.271062
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3971686

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%