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

• ChemBase ID: 299104
• Molecular Formular: C13H19BClNO3
• Molecular Mass: 283.55886
• Monoisotopic Mass: 283.11465155
• SMILES: Clc1c(ccc(c1)C(=O)NCCCCCC)B(O)O
• Canonical SMILES: CCCCCCNC(=O)c1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C13H19BClNO3/c1-2-3-4-5-8-16-13(17)10-6-7-11(14(18)19)12(15)9-10/h6-7,9,18-19H,2-5,8H2,1H3,(H,16,17)
• InChIKey: IFFROIJZJCDVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22125145
• PubChem SID: 180684635
• PubChem CID: 73996138

CALCULATED PROPERTIES

• Acid pKa: 8.262684
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0546546
• LogD (pH = 7.4): 2.9998393
• Log P: 3.0554
• Molar Refractivity: 72.459 cm^3
• Polarizability: 29.312094 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7
• 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%