{4-[4-(pentan-3-yloxy)phenyl]phenyl}boronic acid

• ChemBase ID: 139848
• Molecular Formular: C17H21BO3
• Molecular Mass: 284.15784
• Monoisotopic Mass: 284.15837493
• SMILES: B(c1ccc(cc1)c1ccc(cc1)OC(CC)CC)(O)O
• Canonical SMILES: CCC(Oc1ccc(cc1)c1ccc(cc1)B(O)O)CC
• InChI: InChI=1S/C17H21BO3/c1-3-16(4-2)21-17-11-7-14(8-12-17)13-5-9-15(10-6-13)18(19)20/h5-12,16,19-20H,3-4H2,1-2H3
• InChIKey: BXIFXXIJBZDWRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[4-(pentan-3-yloxy)phenyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[4-(pentan-3-yloxy)phenyl]phenylboronic acid
• Synonyms: 4-[4′-(3-Pentyloxy)-phenyl]-phenylboronsäure; 4-[4′-(3-Pentyloxy)phenyl]phenylboronic acid; 4-[4′-(3-戊氧基)苯基]苯硼酸

Database IDs

• CAS Number: 1072944-31-0
• MDL Number: MFCD10566951
• PubChem SID: 162234096
• PubChem CID: 46739069

CALCULATED PROPERTIES

• Acid pKa: 8.767628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7640667
• LogD (pH = 7.4): 4.746158
• Log P: 4.7643
• Molar Refractivity: 80.4183 cm^3
• Polarizability: 34.42507 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-121 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: (CH3CH2)2CHO(C6H5)(C6H5)B(OH)2

DETAILS

Sigma Aldrich - 666947

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