[4-(4-tert-butyl-2-methylphenoxymethyl)phenyl]boronic acid

• ChemBase ID: 141425
• Molecular Formular: C18H23BO3
• Molecular Mass: 298.18442
• Monoisotopic Mass: 298.174025
• SMILES: B(c1ccc(cc1)COc1ccc(cc1C)C(C)(C)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)COc1ccc(cc1C)C(C)(C)C)O
• InChI: InChI=1S/C18H23BO3/c1-13-11-15(18(2,3)4)7-10-17(13)22-12-14-5-8-16(9-6-14)19(20)21/h5-11,20-21H,12H2,1-4H3
• InChIKey: OPUGDQNAZFDADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-tert-butyl-2-methylphenoxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(4-tert-butyl-2-methylphenoxymethyl)phenylboronic acid
• Synonyms: 4-[(4-tert-Butyl-2-methylphenoxy)methyl]phenylboronic acid; 4-[(4-叔丁基-2-甲基苯氧基)甲基]苯基硼酸

Database IDs

• CAS Number: 1072951-67-7
• MDL Number: MFCD09265139
• PubChem SID: 162235659; 24885578
• PubChem CID: 16218355

CALCULATED PROPERTIES

• Acid pKa: 8.746438
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.2578554
• LogD (pH = 7.4): 5.239071
• Log P: 5.2581
• Molar Refractivity: 85.3864 cm^3
• Polarizability: 34.70993 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 124-137 °C

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C18H23BO3

DETAILS

Sigma Aldrich - 680591

General description
May contain varying amounts of anhydride.
Packaging
1, 10 g in glass bottle