CAS 14386-64-2|2-bromo-1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethan-1-one|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-ter...

General Information

Structure

Molecular Formula

C₁₆H₂₃BrO₂

Molecular Mass

327.25662

Exact Mass

326.08814198

Charge

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

Canonic Smiles

BrCC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C

Isomeric Smiles

O=C(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)CBr

Calculated Properties

JChem

Acid pKa

9.014019

H Acceptors

H Donor

LogD (pH = 5.5)

5.0401473

LogD (pH = 7.4)

5.0299096

Log P

5.04028

Molar Refractivity

83.5102

Polarizability

31.868227

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

2-Bromo-1-[3,5-di-(tert-butyl)-4-hydroxyphenyl]ethan-1-one3,5-Di-(tert-butyl)-4-hydroxyphenacyl bromide2-bromo-1-[3,5-di(tert-butyl)-4-hydroxyphenyl]ethan-1-one3,5-Di-tert-butyl-4-hydroxyphenacyl bromide2-Bromo-3',5'-di-tert-butyl-4'-hydroxyacetophenone2-溴-3',5'-二-叔丁-4'-羟基苯乙酮

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID