2-Bromo-1-[3,5-di(tert-butyl)-4-hydroxyphenyl]ethan-1-one

HCID 616161CAS 14386-64-2

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)c1cc(C(=O)CBr)cc(C(C)(C)C)c1O
InChIKey: UYPXQSLSPUBZQW-UHFFFAOYSA-N
Molecular formula: C16H23BrO2
Average molar mass: 327.26 g/mol
Monoisotopic mass: 326.08814208

Names & identifiers

Preferred name: 2-Bromo-1-[3,5-di(tert-butyl)-4-hydroxyphenyl]ethan-1-one
IUPAC: 2-bromo-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
English name: 2-Bromo-1-[3,5-di(tert-butyl)-4-hydroxyphenyl]ethan-1-one
Molecular formula: C16H23BrO2
Molecular weight: 327.26

Names & synonyms

14386-64-22-Bromo-1-[3,5-di(tert-butyl)-4-hydroxyphenyl]ethan-1-one2-Bromo-1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethanone2-Bromo-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone2-bromo-1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethan-1-oneEthanone, 1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-bromo-MFCD001738892-bromo-1-(3,5-ditert-butyl-4-hydroxy-phenyl)ethanone3,5-Di(tert-butyl)-4-hydroxyphenacyl bromide2-bromo-1-(3,5-di-tert-butyl-4-hydroxy-phenyl)-ethanone1-[3,5-bis(tert-butyl)-4-hydroxyphenyl]-2-bromoethan-1-one3,5-di-t-butyl-4-hydroxyphenacyl bromide

Show more names

1012333,5-Bis(tert-butyl)-4-hydroxyphenacylbromide2-Bromo-3,5-di-Tert-Butyl-4-Hydroxyacetophenone2-Bromo-3',5'-di-tert-butyl-4'-hydroxyacetophenone, 97%2-bromo-1-[3,5-di(tert-butyl)-4-hydroxyphenyl]-1-ethylone1-[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-bromoethanone2-Bromo-1-[3,5-di(tert-butyl)-4-hydroxyphenyl]ethan-1-one, 90+%

2-bromo-1-(3,SCHEMBL1189097DTXSID80346892SBB051670AKOS002662975AS-71986SY064536DB-024379

Database identifiers

CAS: 14386-64-2
PubChem CID: 616161
DTXSID: DTXSID80346892
EC Number: 634-295-8
Nikkaji: J2.043.156C

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 301

Physicochemical properties

Melting point: 105 °C · 105 °C
Boiling point: 347 ℃ · 347℃
Density: 1.23 · 1.230
Flash point: 164 ℃ · 164℃
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 8.08 · 8.08±0.40(Predicted)
Sensitive: Lachrymatory
Symbol(GHS): 5 · GHS05
Signal word: Warning
Hazard statements: 314 · H314-H318
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Hazard Codes: C,T
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 1759 · UN1759
Hazard Note: Toxic/Corrosive/Lachrymatory/Keep Cold
HazardClass: 8 · 8
PackingGroup: III
HS Code: 2914500090 · 2914500090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (11.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (11.4%)

Safety data

ridadr: UN1759
hs_code: 2914500090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS05
hazard_code: C,T
hazard_note: Toxic/Corrosive/Lachrymatory/Keep Cold
safety_code: 26-36/37/39
hazard_class: 8
packing_group: III
Hazard statements: H314-H318
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses2-Bromo-1-[3,5-Di(tert-butyl)-4-hydroxyphenyl] ethyl ketone can be used in organic synthesis, pharmaceutical intermediates, etc.

Preparation methods

PreparationAlso obtained by reaction of bromine with 4-hydroxy-3,5-ditert-butylacetophenone in the presence of aluminium chloride in octane at 70° for 30 min (91%).