(3-tert-butyl-5-methylphenyl)boronic acid

• ChemBase ID: 74729
• Molecular Formular: C11H17BO2
• Molecular Mass: 192.06248
• Monoisotopic Mass: 192.13216018
• SMILES: B(c1cc(cc(c1)C(C)(C)C)C)(O)O
• Canonical SMILES: Cc1cc(cc(c1)C(C)(C)C)B(O)O
• InChI: InChI=1S/C11H17BO2/c1-8-5-9(11(2,3)4)7-10(6-8)12(13)14/h5-7,13-14H,1-4H3
• InChIKey: XWWPIVKWAIMBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-tert-butyl-5-methylphenyl)boronic acid
• IUPAC Traditional name: 3-tert-butyl-5-methylphenylboronic acid
• Synonyms: 3-(tert-Butyl)-5-methylbenzeneboronic acid; 3-tert-Butyl-5-methylphenylboronic acid; 3-tert-Butyl-5-methylbenzeneboronic acid; 3-叔丁基-5-甲基苯硼酸

Database IDs

• CAS Number: 193905-93-0
• MDL Number: MFCD03411938
• PubChem SID: 162039647
• PubChem CID: 2773308

CALCULATED PROPERTIES

• Acid pKa: 8.779584
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7339733
• LogD (pH = 7.4): 3.716541
• Log P: 3.7342
• Molar Refractivity: 54.3106 cm^3
• Polarizability: 22.595886 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C; 158-160°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 96%