[4-(heptyloxy)phenyl]boronic acid

• ChemBase ID: 32869
• Molecular Formular: C13H21BO3
• Molecular Mass: 236.11504
• Monoisotopic Mass: 236.15837493
• SMILES: c1(ccc(cc1)OCCCCCCC)B(O)O
• Canonical SMILES: CCCCCCCOc1ccc(cc1)B(O)O
• InChI: InChI=1S/C13H21BO3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10,15-16H,2-6,11H2,1H3
• InChIKey: UHRONCCLURKEKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(heptyloxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(heptyloxy)phenylboronic acid
• Synonyms: 4-(Heptyloxy)benzeneboronic acid; 4-Heptyloxyphenylboronic acid

Database IDs

• CAS Number: 136370-19-9
• MDL Number: MFCD04039169
• PubChem SID: 160996176
• PubChem CID: 4339184

CALCULATED PROPERTIES

• Acid pKa: 8.879171
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7832196
• LogD (pH = 7.4): 3.7693017
• Log P: 3.7834
• Molar Refractivity: 64.7433 cm^3
• Polarizability: 27.101778 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%