[2,3-difluoro-4-(heptyloxy)phenyl]boronic acid

• ChemBase ID: 99399
• Molecular Formular: C13H19BF2O3
• Molecular Mass: 272.0959664
• Monoisotopic Mass: 272.13953131
• SMILES: B(c1c(c(c(cc1)OCCCCCCC)F)F)(O)O
• Canonical SMILES: CCCCCCCOc1ccc(c(c1F)F)B(O)O
• InChI: InChI=1S/C13H19BF2O3/c1-2-3-4-5-6-9-19-11-8-7-10(14(17)18)12(15)13(11)16/h7-8,17-18H,2-6,9H2,1H3
• InChIKey: YRNVGZHHONVNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,3-difluoro-4-(heptyloxy)phenyl]boronic acid
• IUPAC Traditional name: 2,3-difluoro-4-(heptyloxy)phenylboronic acid
• Synonyms: 2,3-Difluoro-4-(heptyloxy)benzeneboronic acid

Database IDs

• CAS Number: 147222-88-6
• MDL Number: MFCD06657885
• PubChem SID: 162085667
• PubChem CID: 21477961

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.9969618
• Log P: 4.0624
• Molar Refractivity: 65.1761 cm^3
• Polarizability: 26.49174 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 8.186589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.061512

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%