2-bromo-4,6-di-tert-butylphenol

• ChemBase ID: 78869
• Molecular Formular: C14H21BrO
• Molecular Mass: 285.21994
• Monoisotopic Mass: 284.07757729
• SMILES: Brc1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O
• Canonical SMILES: Brc1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C14H21BrO/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,16H,1-6H3
• InChIKey: DIWZVAHZEOFSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,6-di-tert-butylphenol
• IUPAC Traditional name: 2-bromo-4,6-di-tert-butylphenol
• Synonyms: 2,4-Bis(tert-butyl)-6-bromophenol; 2-bromo-4,6-di-tert-butylphenol; 2-Bromo-4,6-di-tert-butylphenol; 2-溴-4,6-二-叔-丁基苯酚

Database IDs

• CAS Number: 20834-61-1
• EC Number: 000-000-0
• MDL Number: MFCD00051597
• Beilstein Number: 2100150
• PubChem SID: 162043632
• PubChem CID: 519822

CALCULATED PROPERTIES

• Acid pKa: 9.036325
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.52842
• LogD (pH = 7.4): 5.518688
• Log P: 5.528546
• Molar Refractivity: 72.9935 cm^3
• Polarizability: 28.205475 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 55-59°C; 56-57°C; 57 - 59°C
• Hydrophobicity(logP): 5.907

Safety Information

• Storage Warning: Irritant
• 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: 95%; 97%