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

• ChemBase ID: 141468
• Molecular Formular: C18H23BO3
• Molecular Mass: 298.18442
• Monoisotopic Mass: 298.174025
• SMILES: B(c1ccccc1COc1ccc(cc1C)C(C)(C)C)(O)O
• Canonical SMILES: Cc1cc(ccc1OCc1ccccc1B(O)O)C(C)(C)C
• InChI: InChI=1S/C18H23BO3/c1-13-11-15(18(2,3)4)9-10-17(13)22-12-14-7-5-6-8-16(14)19(20)21/h5-11,20-21H,12H2,1-4H3
• InChIKey: DUXBNUDEXAKRNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072951-76-8
• MDL Number: MFCD08276830
• PubChem SID: 162235702; 24884566
• PubChem CID: 16218136

CALCULATED PROPERTIES

• Acid pKa: 8.62453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.257776
• LogD (pH = 7.4): 5.2330785
• Log P: 5.2581
• Molar Refractivity: 85.3864 cm^3
• Polarizability: 34.710445 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 160-164 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C18H23BO3

DETAILS

Sigma Aldrich - 662046

Other Notes
Contains varying amounts of anhydride.
Packaging
2, 10 g in glass bottle