[4-(4-ethoxyphenyl)phenyl]boronic acid

• ChemBase ID: 151656
• Molecular Formular: C14H15BO3
• Molecular Mass: 242.0781
• Monoisotopic Mass: 242.11142474
• SMILES: B(c1ccc(cc1)c1ccc(cc1)OCC)(O)O
• Canonical SMILES: CCOc1ccc(cc1)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C14H15BO3/c1-2-18-14-9-5-12(6-10-14)11-3-7-13(8-4-11)15(16)17/h3-10,16-17H,2H2,1H3
• InChIKey: ZFFXATWYKJBSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-ethoxyphenyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(4-ethoxyphenyl)phenylboronic acid
• Synonyms: 4-Ethoxybiphenyl-4′-boronic acid; 4-ETHOXYBIPHENYL-4'-BORONIC ACID; 4-乙氧基联苯-4'-硼酸

Database IDs

• CAS Number: 182344-29-2
• MDL Number: MFCD06798054
• PubChem SID: 24880375; 162245806
• PubChem CID: 16217237

CALCULATED PROPERTIES

• Acid pKa: 8.767762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4137669
• LogD (pH = 7.4): 3.3958638
• Log P: 3.414
• Molar Refractivity: 66.9515 cm^3
• Polarizability: 28.884708 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259-264 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3CH2OC6H4-C6H4B(OH)2

DETAILS

Sigma Aldrich - 567531

Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle
Application
Reactant for:
• Preparation of chiral dopants for nematic liquid crystals1