[4-(4-propoxyphenyl)phenyl]boronic acid

• ChemBase ID: 139630
• Molecular Formular: C15H17BO3
• Molecular Mass: 256.10468
• Monoisotopic Mass: 256.1270748
• SMILES: B(c1ccc(cc1)c1ccc(cc1)OCCC)(O)O
• Canonical SMILES: CCCOc1ccc(cc1)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C15H17BO3/c1-2-11-19-15-9-5-13(6-10-15)12-3-7-14(8-4-12)16(17)18/h3-10,17-18H,2,11H2,1H3
• InChIKey: ZJCHLFOLMBDUPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-propoxyphenyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(4-propoxyphenyl)phenylboronic acid
• Synonyms: 4-(4′-Propoxyphenyl)phenylboronic acid; 4-(4'-PROPOXYPHENYL)PHENYLBORONIC ACID; 4-(4′-丙氧基苯基)苯硼酸

Database IDs

• CAS Number: 849062-20-0
• MDL Number: MFCD06798061
• PubChem SID: 162233878; 24881566
• PubChem CID: 16217483

CALCULATED PROPERTIES

• Acid pKa: 8.767751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.882367
• LogD (pH = 7.4): 3.8644633
• Log P: 3.8826
• Molar Refractivity: 71.4755 cm^3
• Polarizability: 30.731514 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-240 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 595284

Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle