heptylboronic acid

• ChemBase ID: 811330
• Molecular Formular: C7H17BO2
• Molecular Mass: 144.01968
• Monoisotopic Mass: 144.13216018
• SMILES: B(O)(O)CCCCCCC
• Canonical SMILES: CCCCCCCB(O)O
• InChI: InChI=1S/C7H17BO2/c1-2-3-4-5-6-7-8(9)10/h9-10H,2-7H2,1H3
• InChIKey: JDHPHWYPXVFZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptylboronic acid
• IUPAC Traditional name: heptylboronic acid
• Synonyms: HEPTYLBORONIC ACID

Database IDs

• CAS Number: 28741-07-3

CALCULATED PROPERTIES

• Acid pKa: 8.84498
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3596048
• LogD (pH = 7.4): 2.3445697
• Log P: 2.3598
• Molar Refractivity: 38.5145 cm^3
• Polarizability: 16.846218 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%