(4-heptylphenyl)boronic acid

• ChemBase ID: 91488
• Molecular Formular: C13H21BO2
• Molecular Mass: 220.11564
• Monoisotopic Mass: 220.16346031
• SMILES: B(c1ccc(cc1)CCCCCCC)(O)O
• Canonical SMILES: CCCCCCCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C13H21BO2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11,15-16H,2-7H2,1H3
• InChIKey: RFBUNLZEBLXJKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-heptylphenyl)boronic acid
• IUPAC Traditional name: 4-heptylphenylboronic acid
• Synonyms: 4-(Hept-1-yl)benzeneboronic acid; (4-Heptylphenyl)boronic acid

Database IDs

• CAS Number: 256383-44-5
• MDL Number: MFCD04039028
• PubChem SID: 162078187
• PubChem CID: 4197991

CALCULATED PROPERTIES

• Acid pKa: 8.848772
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4846067
• LogD (pH = 7.4): 4.469697
• Log P: 4.4848
• Molar Refractivity: 63.2507 cm^3
• Polarizability: 26.36852 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%