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

• ChemBase ID: 298637
• Molecular Formular: C19H31BClNO3
• Molecular Mass: 367.71834
• Monoisotopic Mass: 367.20855194
• SMILES: Clc1c(ccc(c1)C(=O)NCCCCCCCCCCCC)B(O)O
• Canonical SMILES: CCCCCCCCCCCCNC(=O)c1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C19H31BClNO3/c1-2-3-4-5-6-7-8-9-10-11-14-22-19(23)16-12-13-17(20(24)25)18(21)15-16/h12-13,15,24-25H,2-11,14H2,1H3,(H,22,23)
• InChIKey: RTQCKAVGDAYNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-4-(dodecylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-4-(dodecylcarbamoyl)phenylboronic acid
• Synonyms: 2-Chloro-4-(n-dodecylcarbamoyl)phenylboronic acid; 2-Chloro-4-(n-dodecylcarbamoyl)benzeneboronic acid; 2-氯-4-(正十二烷基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125061
• PubChem SID: 180684168
• PubChem CID: 73995753

CALCULATED PROPERTIES

• Acid pKa: 8.262684
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.4324546
• LogD (pH = 7.4): 5.3776393
• Log P: 5.4332
• Molar Refractivity: 100.065 cm^3
• Polarizability: 40.340603 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

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%