{4-[4-(propan-2-yloxy)phenyl]phenyl}boronic acid

• ChemBase ID: 139631
• Molecular Formular: C15H17BO3
• Molecular Mass: 256.10468
• Monoisotopic Mass: 256.1270748
• SMILES: B(c1ccc(cc1)c1ccc(cc1)OC(C)C)(O)O
• Canonical SMILES: CC(Oc1ccc(cc1)c1ccc(cc1)B(O)O)C
• InChI: InChI=1S/C15H17BO3/c1-11(2)19-15-9-5-13(6-10-15)12-3-7-14(8-4-12)16(17)18/h3-11,17-18H,1-2H3
• InChIKey: NBOVAIFWBASNLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[4-(propan-2-yloxy)phenyl]phenyl}boronic acid
• IUPAC Traditional name: 4-(4-isopropoxyphenyl)phenylboronic acid
• Synonyms: 4-(4'-ISOPROPOXYPHENYL)PHENYLBORONIC ACID; 4-(4′-Isopropoxyphenyl)phenylboronic acid; 4-(4′-异丙氧苯基)苯硼酸

Database IDs

• CAS Number: 870717-98-9
• MDL Number: MFCD06411292
• PubChem SID: 24881560; 162233879
• PubChem CID: 16217482

CALCULATED PROPERTIES

• Acid pKa: 8.76765
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8268669
• LogD (pH = 7.4): 3.8089592
• Log P: 3.8271
• Molar Refractivity: 71.3703 cm^3
• Polarizability: 30.731386 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C15H17BO3

DETAILS

Sigma Aldrich - 595179

Packaging
1 g in glass bottle