(4-phenylphenyl)boronic acid

• ChemBase ID: 32830
• Molecular Formular: C12H11BO2
• Molecular Mass: 198.02554
• Monoisotopic Mass: 198.08520999
• SMILES: c1cccc(c1)c1ccc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)c1ccccc1)O
• InChI: InChI=1S/C12H11BO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,14-15H
• InChIKey: XPEIJWZLPWNNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenylphenyl)boronic acid
• IUPAC Traditional name: 4-phenylphenylboronic acid
• Synonyms: 4-Phenylbenzeneboronic acid; Biphenyl-4-boronic acid 98%; 4-Biphenylboronic acid; [1,1'-biphenyl]-4-ylboronic acid; 4-Biphenylboronic acid; 4-Phenylphenylboronic acid; Biphenyl-4-boronic acid; (4-Biphenyl)boronic acid; 4-联苯硼酸; 4-联苯基硼酸

Database IDs

• CAS Number: 5122-94-1
• EC Number: 000-000-0
• MDL Number: MFCD00093311
• Beilstein Number: 2937410
• PubChem SID: 160996137; 24871894
• PubChem CID: 151253

CALCULATED PROPERTIES

• Acid pKa: 8.759282
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3239622
• LogD (pH = 7.4): 3.3057137
• Log P: 3.3242
• Molar Refractivity: 55.7397 cm^3
• Polarizability: 24.577467 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-245 °C(lit.); 238-247°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%; 97%; 98%; 98+%; TECH
• Linear Formula: C6H5C6H4B(OH)2

DETAILS

Sigma Aldrich - 483451

Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle

REFERENCES

• The absolute configuration of 1-arylethane-1,2-diols has been determined by analysis of the CD spectra of the 4-biphenylboronates: Org. Lett., 1, 2093 (1999).