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

• ChemBase ID: 141467
• Molecular Formular: C17H21BO3
• Molecular Mass: 284.15784
• Monoisotopic Mass: 284.15837493
• SMILES: B(c1ccc(cc1)c1ccc(cc1)OCCC(C)C)(O)O
• Canonical SMILES: CC(CCOc1ccc(cc1)c1ccc(cc1)B(O)O)C
• InChI: InChI=1S/C17H21BO3/c1-13(2)11-12-21-17-9-5-15(6-10-17)14-3-7-16(8-4-14)18(19)20/h3-10,13,19-20H,11-12H2,1-2H3
• InChIKey: DCGWYEOALFPYHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[4-(3-methylbutoxy)phenyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[4-(3-methylbutoxy)phenyl]phenylboronic acid
• Synonyms: 4-(4-Isoamyloxyphenyl)phenylboronic acid; 4-(4′-Isopentyloxyphenyl)phenylboronic acid; 4-(4-异戊基羟苯基)苯硼酸; 4-(4′-异戊氧基苯基)苯硼酸

Database IDs

• CAS Number: 1072951-81-5
• MDL Number: MFCD08276971
• PubChem SID: 162235701; 24884569
• PubChem CID: 46738675

CALCULATED PROPERTIES

• Acid pKa: 8.76775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.609167
• LogD (pH = 7.4): 4.5912633
• Log P: 4.6094
• Molar Refractivity: 80.6251 cm^3
• Polarizability: 34.42522 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-220 °C

Safety Information

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

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C17H21BO3

DETAILS

Sigma Aldrich - 662070

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle