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

• ChemBase ID: 299033
• Molecular Formular: C14H21BClNO3
• Molecular Mass: 297.58544
• Monoisotopic Mass: 297.13030162
• SMILES: Clc1c(ccc(c1)C(=O)NCCCCCCC)B(O)O
• Canonical SMILES: CCCCCCCNC(=O)c1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C14H21BClNO3/c1-2-3-4-5-6-9-17-14(18)11-7-8-12(15(19)20)13(16)10-11/h7-8,10,19-20H,2-6,9H2,1H3,(H,17,18)
• InChIKey: HYVGKJPPQYRNFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22125114
• PubChem SID: 180684564
• PubChem CID: 73996081

CALCULATED PROPERTIES

• Acid pKa: 8.262684
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4509544
• LogD (pH = 7.4): 3.3961391
• Log P: 3.4517
• Molar Refractivity: 77.06 cm^3
• Polarizability: 31.147911 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 8
• 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%