1-Brom-3,3-dimethylbutan-2-on

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Names

[ CAS No. ]:
5469-26-1

[ Name ]:
1-Brom-3,3-dimethylbutan-2-on

[Synonym ]:
1-Bromo-3,3-dimethylbutan-2-one
EINECS 226-794-0
2-Butanone, 1-bromo-3,3-dimethyl-
MFCD00000206
1-Brom-3,3-dimethylbutan-2-on
1-Bromo-3,3-dimethyl-2-butanone

Chemical & Physical Properties

[ Density]:
1.3±0.1 g/cm3

[ Boiling Point ]:
189.5±0.0 °C at 760 mmHg

[ Melting Point ]:
−10 °C(lit.)

[ Molecular Formula ]:
C6H11BrO

[ Molecular Weight ]:
179.055

[ Flash Point ]:
43.8±7.2 °C

[ Exact Mass ]:
177.999313

[ PSA ]:
17.07000

[ LogP ]:
1.77

[ Vapour Pressure ]:
0.6±0.3 mmHg at 25°C

[ Index of Refraction ]:
1.457

[ Storage condition ]:
−20°C

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
EL7010000
CHEMICAL NAME :
2-Butanone, 1-bromo-3,3-dimethyl-
CAS REGISTRY NUMBER :
5469-26-1
BEILSTEIN REFERENCE NO. :
0506485
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C6-H11-Br-O

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
500 mg/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage) Lungs, Thorax, or Respiration - dyspnea
REFERENCE :
BDKS** "Studien uber die Pharmakologie des Pinakolins und einiger seiner Derivate mit besonderer Berucksichtigung der Kreislaufwirkung, Dissertation," Bang, L., Pharmakologischen Abteilung des Karolinischen Instituts, Stockholm, Sweden, 1934 Volume(issue)/page/year: -,-,1934

Safety Information

[ Symbol ]:

GHS07

[ Signal Word ]:
Warning

[ Hazard Statements ]:
H315-H319-H335

[ Precautionary Statements ]:
P261-P305 + P351 + P338

[ Personal Protective Equipment ]:
Eyeshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter

[ Hazard Codes ]:
Xi:Irritant;

[ Risk Phrases ]:
R36/37/38

[ Safety Phrases ]:
S26-S37/39

[ RIDADR ]:
1224

[ WGK Germany ]:
3

[ RTECS ]:
EL7010000

[ Packaging Group ]:
III

[ Hazard Class ]:
3.2

[ HS Code ]:
2914700090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • Pinacolone
  • 3,3-Dimethyl-1-butene
  • Petasis reagent
  • N,N-DIMETHYLPIVALAMIDE
  • 3-[3-(dimethylamino)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one,hydrochloride
  • Cyclopentanone, 3-(1,1-dimethylethyl)-
  • 1-tert-butylcyclopentene
  • 3-tert-Butyl-1-N,N-dimethylaminocyclopentan
  • p-Anisidine
  • 2-Bromoacetophenone

DownStream

  • 4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
  • 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine
  • 2-(3,3-dimethyl-2-oxobutyl)cyclohexan-1-one
  • 3,3-Dimethyl-1-Butyne
  • 2-(tert-butyl)indole
  • 2-(tert-Butyl)imidazo[1,2-a]pyridine
  • 2-diethoxyphosphoryl-2-methylpropane
  • 1-diethoxyphosphoryl-3,3-dimethylbutan-2-one
  • Pinacolone
  • 2,2,7,7-Tetramethyl-3,6-octanedione

Customs

[ HS Code ]: 2914700090

[ Summary ]:
HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% MFN tariff:5.5% General tariff:30.0%

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Highly substituted, very hindered enones were synthesized using a two-step procedure that utilizes a diiodosamarium-promoted Reformatsky-type coupling and dehydration using Martin sulfurane. Both alph...

Synthesis and biological activity of an azido derivative of paclobutrazol, an inhibitor of gibberellin biosynthesis.

Plant Physiol. 88(4) , 1425-9, (1988)

A photolabile azido derivative of the kaurene oxidase inhibitor 1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-l-yl) pentan-3-ol (paclobutrazol) has been synthesized for use as a photoaffinity label...

1-Bromopinacolone, an active site-directed covalent inhibitor for acetylcholinesterase.

J. Biol. Chem. 257(23) , 14087-92, (1982)

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Related Compounds

  • 1-Brom-3,3-dimethylbutan
  • 1-(3,3-dimethylbutan-2-yl)-2-methylbenzene
  • [(Z)-[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-2-ylidene]methyl]-oxoazanium,chloride
  • 1-bromo-3,3-dimethylpentan-2-one
  • 2-bromo-1-methoxy-3,3-dimethyl-butane
  • 5-tert-butyl-1-(3,3-dimethylbutan-2-yl)pyrazole
  • 3-[Amino(thiophen-3-yl)methyl]azetidin-3-ol
  • 1-(1,5-dimethyl-1H-pyrazol-3-yl)-2,2-difluoroethan-1-amine
  • tert-butyl (2S)-2-{[4-(chloromethoxy)-4-oxobutyl]carbamoyl}pyrrolidine-1-carboxylate
  • tert-butyl 4-{2-[(chloromethoxy)carbonyl]-1H-pyrrol-1-yl}piperidine-1-carboxylate
  • Benzyl(2-fluoroethyl)amine hydrochloride
  • Chloromethyl 4-bromo-2-{[(tert-butoxy)carbonyl]amino}benzoate
  • chloromethyl (2S)-2-{[(tert-butoxy)carbonyl]amino}pent-4-ynoate
  • tert-butyl 4-{4-[(chloromethoxy)carbonyl]-1H-1,2,3-triazol-1-yl}piperidine-1-carboxylate
  • 5-tert-butyl 4-chloromethyl (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
  • 3-tert-butyl 2-chloromethyl (1R,2S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate