2-bromo-1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 79471
• Molecular Formular: C16H23BrO2
• Molecular Mass: 327.25662
• Monoisotopic Mass: 326.08814198
• SMILES: O=C(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)CBr
• Canonical SMILES: BrCC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C16H23BrO2/c1-15(2,3)11-7-10(13(18)9-17)8-12(14(11)19)16(4,5)6/h7-8,19H,9H2,1-6H3
• InChIKey: UYPXQSLSPUBZQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethanone
• Synonyms: 2-Bromo-3',5'-di-tert-butyl-4'-hydroxyacetophenone; 3,5-Di-tert-butyl-4-hydroxyphenacyl bromide; 2-Bromo-1-[3,5-di-(tert-butyl)-4-hydroxyphenyl]ethan-1-one; 3,5-Di-(tert-butyl)-4-hydroxyphenacyl bromide; 2-bromo-1-[3,5-di(tert-butyl)-4-hydroxyphenyl]ethan-1-one; 2-溴-3',5'-二-叔丁-4'-羟基苯乙酮

Database IDs

• CAS Number: 14386-64-2
• MDL Number: MFCD00173889
• PubChem SID: 162044234
• PubChem CID: 616161

CALCULATED PROPERTIES

• Acid pKa: 9.014019
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0401473
• LogD (pH = 7.4): 5.0299096
• Log P: 5.04028
• Molar Refractivity: 83.5102 cm^3
• Polarizability: 31.868227 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 104-107°C; 96-98°C

Safety Information

• Storage Warning: Toxic/Corrosive/Lachrymatory/Keep Cold
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1759
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%