[3-(4-tert-butyl-2-methylphenoxymethyl)phenyl]boronic acid

• ChemBase ID: 140766
• Molecular Formular: C18H23BO3
• Molecular Mass: 298.18442
• Monoisotopic Mass: 298.174025
• SMILES: B(c1cccc(c1)COc1ccc(cc1C)C(C)(C)C)(O)O
• Canonical SMILES: OB(c1cccc(c1)COc1ccc(cc1C)C(C)(C)C)O
• InChI: InChI=1S/C18H23BO3/c1-13-10-15(18(2,3)4)8-9-17(13)22-12-14-6-5-7-16(11-14)19(20)21/h5-11,20-21H,12H2,1-4H3
• InChIKey: GWPBTVPFWPHZCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-tert-butyl-2-methylphenoxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(4-tert-butyl-2-methylphenoxymethyl)phenylboronic acid
• Synonyms: 3-[(4′-tert-Butyl-2′-methylphenoxy)methyl]phenylboronic acid; 3-[(4′-叔丁基-2′-甲基苯氧基)甲基]苯基硼酸

Database IDs

• CAS Number: 1072951-66-6
• MDL Number: MFCD09038420
• PubChem SID: 162235006; 24884822
• PubChem CID: 16218178

CALCULATED PROPERTIES

• Acid pKa: 8.722522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.257841
• LogD (pH = 7.4): 5.238018
• Log P: 5.2581
• Molar Refractivity: 85.3864 cm^3
• Polarizability: 34.709995 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 148-152 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413

Product Information

• Empirical Formula (Hill Notation): C18H23BO3

DETAILS

Sigma Aldrich - 666858

General description
May contain varying amounts of anhydride
Packaging
2, 10 g in glass bottle