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

• ChemBase ID: 99404
• Molecular Formular: C11H15BF2O3
• Molecular Mass: 244.0428064
• Monoisotopic Mass: 244.10823118
• SMILES: B(c1c(c(c(cc1)OCCCCC)F)F)(O)O
• Canonical SMILES: CCCCCOc1ccc(c(c1F)F)B(O)O
• InChI: InChI=1S/C11H15BF2O3/c1-2-3-4-7-17-9-6-5-8(12(15)16)10(13)11(9)14/h5-6,15-16H,2-4,7H2,1H3
• InChIKey: RCVQAXDDFSTKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,3-difluoro-4-(pentyloxy)phenyl]boronic acid
• IUPAC Traditional name: 2,3-difluoro-4-(pentyloxy)phenylboronic acid
• Synonyms: 1-Borono-2,3-difluoro-4-(pentyloxy)benzene; 2,3-Difluoro-4-(pentyloxy)benzeneboronic acid; 2,3-DIFLUORO-4-PENTYLOXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 156684-91-2
• MDL Number: MFCD06657882
• PubChem SID: 162085672
• PubChem CID: 21477946

CALCULATED PROPERTIES

• Acid pKa: 8.186589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.268912
• LogD (pH = 7.4): 3.204362
• Log P: 3.2698
• Molar Refractivity: 55.9741 cm^3
• Polarizability: 22.845549 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store at -20°C/Store under Argon

Product Information

• Purity: 98%