(5-tert-butyl-2-methoxyphenyl)boronic acid

• ChemBase ID: 89161
• Molecular Formular: C11H17BO3
• Molecular Mass: 208.06188
• Monoisotopic Mass: 208.1270748
• SMILES: O(c1c(cc(cc1)C(C)(C)C)B(O)O)C
• Canonical SMILES: COc1ccc(cc1B(O)O)C(C)(C)C
• InChI: InChI=1S/C11H17BO3/c1-11(2,3)8-5-6-10(15-4)9(7-8)12(13)14/h5-7,13-14H,1-4H3
• InChIKey: LXFOJKCQSAYVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-tert-butyl-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 5-tert-butyl-2-methoxyphenylboronic acid
• Synonyms: 5-tert-Butyl-2-methoxyphenylboronic acid; 5-tert-Butyl-2-methoxybenzeneboronic acid; 2-Borono-4-(tert-butyl)anisole; 5-(tert-Butyl)-2-methoxybenzeneboronic acid; 5-TERT-BUTYL-2-METHOXYBENZENEBORONIC ACID; 5-叔丁基-2-甲氧基苯硼酸

Database IDs

• CAS Number: 128733-85-7
• EC Number: 000-000-0
• MDL Number: MFCD06201034
• Beilstein Number: 4181890
• PubChem SID: 162076045
• PubChem CID: 14740579

CALCULATED PROPERTIES

• Acid pKa: 8.423009
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0137846
• LogD (pH = 7.4): 2.9751508
• Log P: 3.0143
• Molar Refractivity: 55.7326 cm^3
• Polarizability: 23.337118 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-106°C; 103-106°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%