CAS 814-75-5|1-Bromoethyl methyl ketone|3-bromo-2-butanone|3-Bromobut-2-one|2-Bromo-3-oxobutane|3-bromobutan-2-one|3-Bromo-2-butanone|3-溴-2-丁酮

Molecular Formula

C₄H₇BrO

Molecular Mass

151.00178

Exact Mass

149.96802684

InChI

InChI=1S/C4H7BrO/c1-3(5)4(2)6/h3H,1-2H3

InChIKey

BNBOUFHCTIFWHN-UHFFFAOYSA-N

Canonic Smiles

CC(=O)C(Br)C

Isomeric Smiles

O=C(C(C)Br)C

JChem

Acid pKa

18.17139

H Acceptors

H Donor

LogD (pH = 5.5)

1.3978832

LogD (pH = 7.4)

1.3978832

Log P

1.3978832

Molar Refractivity

28.4254

Polarizability

11.061755

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

13142

Synonyms

1-Bromoethyl methyl ketone3-Bromobut-2-one2-Bromo-3-oxobutane3-Bromo-2-butanone3-溴-2-丁酮

IUPAC Traditional name

3-bromo-2-butanone

IUPAC name

3-bromobutan-2-one

MDL Number

MFCD00013538

Beilstein Number

906773

PubChem SID

24884602162042209

Physical Property

Storage Warning

Flammable/Toxic/Corrosive/Lachrymatory/Store under Argon

GHS Pictograms

Corrosive to metals, category 1

Skin corrosion, categories 1A,1B,1C

Serious eye damage, category 1

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Acute toxicity (oral, dermal, inhalation), categories 1,2,3

2920

UN2922

H226-H302-H312-H314

H301-H331-H312-H314-H318

Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

26-36/37/39-45

UN 2920 8/PG 2

21/22-34

21-23/25-34

P280-P305+P351+P338-P310

P280-P305+P351+P338-P309-P310

Product Information

Purity

97%

97%, stab. with <1% magnesium oxide

Empirical Formula (Hill Notation)

C4H7BrO

No Data Available

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No Data Available

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Sigma Aldrich

662747

Packaging
1, 5 g in glass bottle

Apollo Scientific

OR1466

Stabilised with <1% magnesium oxide

From Data Sources

• Has been used in an improved synthesis of 5-halopyrimidines by the reaction of ɑ -halo ketones with nitriles: Synthesis, 1053 (1992).

Academic Data

PubChem

13142

Synonyms

1-Bromoethyl methyl ketone3-Bromobut-2-one2-Bromo-3-oxobutane3-Bromo-2-butanone3-溴-2-丁酮

IUPAC Traditional name

3-bromo-2-butanone

IUPAC name

3-bromobutan-2-one

MDL Number

Beilstein Number

PubChem SID

662747

Packaging
1, 5 g in glass bottle

Apollo Scientific

OR1466

Stabilised with <1% magnesium oxide

From Data Sources

• Has been used in an improved synthesis of 5-halopyrimidines by the reaction of ɑ -halo ketones with nitriles: Synthesis, 1053 (1992).

Physical Property

Safety Information

Product Information

Purity

97%

97%, stab. with <1% magnesium oxide

Empirical Formula (Hill Notation)

C4H7BrO

Molecule

ID:77336