(4-phenoxyphenyl)boronic acid

• ChemBase ID: 10047
• Molecular Formular: C12H11BO3
• Molecular Mass: 214.02494
• Monoisotopic Mass: 214.08012461
• SMILES: c1c(ccc(c1)Oc1ccccc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)Oc1ccccc1)O
• InChI: InChI=1S/C12H11BO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9,14-15H
• InChIKey: KFXUHRXGLWUOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenoxyphenyl)boronic acid
• IUPAC Traditional name: 4-phenoxyphenylboronic acid
• Synonyms: 4-Phenoxyphenylboronic acid; (4-Phenoxyphenyl)boronic acid; 4-Phenoxyphenylboronic acid; 4-Phenoxybenzeneboronic acid 98%; 4-苯氧基苯硼酸

Database IDs

• CAS Number: 51067-38-0
• MDL Number: MFCD00093312
• PubChem SID: 160973354; 24871550
• PubChem CID: 2734377

CALCULATED PROPERTIES

• Acid pKa: 8.831597
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0685987
• LogD (pH = 7.4): 3.0530987
• Log P: 3.0688
• Molar Refractivity: 56.8443 cm^3
• Polarizability: 23.863329 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-145 °C(lit.); 141-145°C
• Partition Coefficient: 2.531

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%; 95+%; 97%; 98%
• Linear Formula: C6H5OC6H4B(OH)2

DETAILS

Sigma Aldrich - 480142

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