(4-tert-butylphenyl)boronic acid

• ChemBase ID: 10031
• Molecular Formular: C10H15BO2
• Molecular Mass: 178.0359
• Monoisotopic Mass: 178.11651012
• SMILES: c1c(ccc(B(O)O)c1)C(C)(C)C
• Canonical SMILES: OB(c1ccc(cc1)C(C)(C)C)O
• InChI: InChI=1S/C10H15BO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-7,12-13H,1-3H3
• InChIKey: MNJYZNVROSZZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-tert-butylphenyl)boronic acid
• IUPAC Traditional name: 4-tert-butylphenylboronic acid
• Synonyms: 4-tert-Butylphenylboronic acid; 4-(tert-butyl)phenylboronic acid; 4-(tert-Butyl)benzeneboronic acid; (p-tert-Butylphenyl)boronic acid; 4-t-Butylbenzeneboronic acid; 4-t-Butylphenylboronic acid; 4-tert-Butylbenzeneboronic acid; p-tert-Butylbenzeneboronic acid; [4-(1,1-Dimethylethyl)phenyl]boronic acid; 4-tert-Butylphenylboronic acid; 4-tert-Butylphenylboronic acid; 4-tert-Butylbenzeneboronic acid; 4-tert-Butyl-phenyl boronic acid; (4-tert-butylphenyl)boranediol; 4-叔丁基苯硼酸

Database IDs

• CAS Number: 123324-71-0
• EC Number: 000-000-0
• MDL Number: MFCD01009697
• Beilstein Number: 5330959
• PubChem SID: 24871543; 160973338
• PubChem CID: 2734320

CALCULATED PROPERTIES

• Acid pKa: 8.834631
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2668002
• LogD (pH = 7.4): 3.2514062
• Log P: 3.267
• Molar Refractivity: 49.2694 cm^3
• Polarizability: 20.830042 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-196 °C(lit.); 191-196°C; 195 - 196°C; 79-81°C
• Hydrophobicity(logP): 3.421

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%; 95%; 97%; 98%
• Linear Formula: (CH3)3CC6H4B(OH)2

DETAILS

Sigma Aldrich - 480053

Application
Cross-coupling building block used in synthesis of tetracycline derivatives.1
Packaging
5, 25 g in glass bottle