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

• ChemBase ID: 139847
• Molecular Formular: C17H21BO3
• Molecular Mass: 284.15784
• Monoisotopic Mass: 284.15837493
• SMILES: B(c1ccc(cc1)c1ccc(cc1)OC(C)CCC)(O)O
• Canonical SMILES: CCCC(Oc1ccc(cc1)c1ccc(cc1)B(O)O)C
• InChI: InChI=1S/C17H21BO3/c1-3-4-13(2)21-17-11-7-15(8-12-17)14-5-9-16(10-6-14)18(19)20/h5-13,19-20H,3-4H2,1-2H3
• InChIKey: GHVDSTWRPUFXCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[4-(pentan-2-yloxy)phenyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[4-(pentan-2-yloxy)phenyl]phenylboronic acid
• Synonyms: 4-[4′-(2-Pentyloxy)-phenyl]-phenylboronsäure; 4-(4′-(2-Pentyloxy)phenyl)phenylboronic acid; 4-(4′-(2-戊氧基)苯基)苯硼酸

Database IDs

• CAS Number: 1072951-79-1
• MDL Number: MFCD09038419
• PubChem SID: 24884820; 162234095
• PubChem CID: 16218176

CALCULATED PROPERTIES

• Acid pKa: 8.767638
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6917667
• LogD (pH = 7.4): 4.6738586
• Log P: 4.692
• Molar Refractivity: 80.4953 cm^3
• Polarizability: 34.42508 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-140 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: CH3CH2CH2CH(CH3)O(C6H5)(C6H5)B(OH)2

DETAILS

Sigma Aldrich - 666815

General description
May contain varying amounts of anhydride
Packaging
1, 5 g in glass bottle