Cas no 816-40-0 (1-bromo-2-butanone)

1-Bromo-2-butanone (CAS 816-40-0) is a brominated ketone compound commonly utilized as an intermediate in organic synthesis. Its reactive α-bromo carbonyl group makes it valuable for nucleophilic substitution reactions, enabling the introduction of butanone-derived functionalities into target molecules. The compound is particularly useful in pharmaceutical and agrochemical research for constructing complex structures. Its moderate volatility and stability under controlled conditions facilitate handling in laboratory settings. Care must be taken due to its lachrymatory properties and potential skin irritation. Proper storage in cool, dry environments and the use of personal protective equipment are recommended when working with this reagent.
1-bromo-2-butanone structure
1-bromo-2-butanone structure
Product Name:1-bromo-2-butanone
CAS No:816-40-0
MF:C4H7BrO
MW:151.001780748367
MDL:MFCD00000207
CID:83102
PubChem ID:24854607
Update Time:2025-06-07

1-bromo-2-butanone Chemical and Physical Properties

Names and Identifiers

    • 1-bromo-2-butanone
    • Bromomethyl ethyl ketone
    • (BROMOMETHYL)ETHYL KETONE
    • 1-bromobutan-2-one
    • 2-Oxobutyl bromide
    • 2-Butanone, 1-bromo-
    • 1-bromo-butan-2-one
    • 1-Bromo-2-butanone, 95%
    • SCHEMBL113452
    • AKOS005207050
    • MFCD00000207
    • LS-12988
    • bromobutan-2-one
    • 1-bromo-2-oxo-butane
    • EINECS 212-431-3
    • 4UPM4J7CVA
    • 4-01-00-03258 (Beilstein Handbook Reference)
    • CS-0131119
    • NS00038145
    • bromobutanone
    • UNII-4UPM4J7CVA
    • FT-0607448
    • 1-Bromo-2-butanone,with calcium carbonate stabilizer
    • 1-Bromobutanone
    • BCP08723
    • Q9127828
    • l-bromo-2-butanone
    • BRN 0741894
    • TL 819
    • DTXSID00231216
    • F10475
    • 1-Bromo-2-butanone (stabilized with calcium carbonate)
    • 816-40-0
    • J-504459
    • 1-Bromo-2-butanone (ACI)
    • DTXCID00153707
    • DB-013565
    • MDL： MFCD00000207
    • Inchi： 1S/C4H7BrO/c1-2-4(6)3-5/h2-3H2,1H3
    • InChI Key： CCXQVBSQUQCEEO-UHFFFAOYSA-N
    • SMILES： O=C(CC)CBr
    • BRN： 741894

Computed Properties

  • Exact Mass: 149.96800
  • Monoisotopic Mass: 149.968
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 6
  • Rotatable Bond Count: 2
  • Complexity: 51.5
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 3
  • XLogP3: 1.2
  • Topological Polar Surface Area: 17.1A^2

Experimental Properties

  • Color/Form: Not determined
  • Density: 1.439
  • Boiling Point: 156 oC
  • Flash Point: 68 oC
  • Refractive Index: 1.4670
  • PSA: 17.07000
  • LogP: 1.36040
  • Sensitiveness: Lachrymatory
  • Solubility: Not determined

1-bromo-2-butanone Security Information

1-bromo-2-butanone Customs Data

  • HS CODE：2914700090
  • Customs Data：

    China Customs Code:

    2914700090

    Overview:

    2914700090 Halogenation of other ketones and quinones\Sulfonated derivative(Including nitrated and nitrosative derivatives). VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:5.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, Acetone declared packaging

    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%

1-bromo-2-butanone Pricemore >>

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1-bromo-2-butanone Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: 2-Butene-1,4-diaminium, N,N,N,N′,N′,N′-hexamethyl-, bromide (tribromide) Solvents: Chloroform
Reference
Studies of amines and ammonium compounds. CXCII. Complexes of 1,4-bis(trimethylammonium)-2-butene dihalides with bromine as bromination agents for substitution reactions
Khachatryan, N. G.; et al, Armyanskii Khimicheskii Zhurnal, 1986, 39(5), 290-4

Production Method 2

Reaction Conditions
1.1 Reagents: Bromine
Reference
Synthesis of asperenone [all-trans(E)-8-methyl-13-phenyltrideca-4,6,8,10,12-pentaen-3-one], a pigment of Aspergillus species of fungi
Pattenden, Gerald, Journal of the Chemical Society [Section] C: Organic, 1970, (10), 1404-9

Production Method 3

Reaction Conditions
1.1 Reagents: Titanocene dichloride Solvents: Diethyl ether ,  Tetrahydrofuran ;  1 h, -10 °C; -10 °C → 0 °C
1.2 Solvents: Dichloromethane ;  4 - 12 h, 65 °C; 65 °C → rt
1.3 Reagents: Bromine ;  -78 °C; 2 min, -78 °C
1.4 Reagents: Water ;  1 h, rt
Reference
Bromination of enamines from tertiary amides using the Petasis reagent. A convenient one-pot regioselective route to bromomethyl ketones
Kobeissi, Marwan; et al, Synthetic Communications, 2013, 43(21), 2955-2965

Production Method 4

Reaction Conditions
1.1 Reagents: Titanocene dichloride Solvents: Diethyl ether ,  Tetrahydrofuran ;  1 h, -10 °C; -10 °C → 0 °C
1.2 Solvents: Dichloromethane ;  4 - 12 h, 65 °C; 65 °C → rt
1.3 Reagents: Bromine ;  -78 °C; 2 min, -78 °C
1.4 Reagents: Water ;  1 h, rt
Reference
Bromination of enamines from tertiary amides using the Petasis reagent. A convenient one-pot regioselective route to bromomethyl ketones
Kobeissi, Marwan; et al, Synthetic Communications, 2013, 43(21), 2955-2965

Production Method 5

Reaction Conditions
1.1 Reagents: Bromine Solvents: Dichloromethane
Reference
Regiodefined synthesis of α-bromo, α-phenylthio, and α-phenyseleno ketones by specific substitution of the trimethylsilyl group in α-trimethylsilyl ketones
Matsuda, Isamu; et al, Journal of Organometallic Chemistry, 1986, 314(1-2), 47-52

Production Method 6

Reaction Conditions
1.1 Reagents: Neodymium sesquioxide
Reference
Phase equilibria in the system neodymium sesquioxide-phosphorus pentoxide
Wong, Ming Shih; et al, Journal of the American Ceramic Society, 1987, 70(6), 396-9

Production Method 7

Reaction Conditions
1.1 Reagents: Copper bromide (CuBr2) Solvents: Chloroform ,  Ethyl acetate ;  reflux
Reference
Development of triazolothiadiazine derivatives as highly potent tubulin polymerization inhibitors: Structure-activity relationship, in vitro and in vivo study
Ma, Weifeng; et al, European Journal of Medicinal Chemistry, 2020, 208,

Production Method 8

Reaction Conditions
1.1 Reagents: Tetrabutylammonium bromide ,  Bromine Solvents: Chloroform ;  rt; 2 h, rt
Reference
Structure-activity relationships (SARs) of α-ketothioamides as inhibitors of phosphoglycerate dehydrogenase (PHGDH)
Spillier, Quentin; et al, Pharmaceuticals, 2020, 13(2),

Production Method 9

Reaction Conditions
1.1 Reagents: Hydrogen tribromide, compd. with N,N-dimethylacetamide (1:2) Solvents: Methanol
Reference
Selective monobromination of ketones by bis(dimethylacetamide)hydrogen tribromide
Rodygin, M. Yu.; et al, Zhurnal Organicheskoi Khimii, 1994, 30(6), 827-32

Production Method 10

Reaction Conditions
1.1 Reagents: N-Bromosuccinimide Catalysts: Silica Solvents: Methanol ;  10 min, reflux
Reference
Silica gel catalyzed α-bromination of ketones using N-bromosuccinimide: An easy and rapid method
Reddy, Bodireddy Mohan; et al, Chinese Chemical Letters, 2014, 25(1), 179-182

Production Method 11

Reaction Conditions
1.1 Reagents: Ammonium bromide ,  Potassium peroxymonosulfate sulfate (2KHSO5.KHSO4.K2SO4) Solvents: Methanol ;  8 h, rt
1.2 Reagents: Sodium thiosulfate Solvents: Water ;  rt
Reference
Oxidative bromination of ketones using ammonium bromide and oxone
Macharla, Arun Kumar; et al, Tetrahedron Letters, 2012, 53(2), 191-195

Production Method 12

Reaction Conditions
1.1 Reagents: Titanocene dichloride Solvents: Diethyl ether ,  Tetrahydrofuran ;  1 h, -10 °C; -10 °C → 0 °C
1.2 Solvents: Dichloromethane ;  4 - 12 h, 65 °C; 65 °C → rt
1.3 Reagents: Bromine ;  -78 °C; 2 min, -78 °C
1.4 Reagents: Water ;  1 h, rt
Reference
Bromination of enamines from tertiary amides using the Petasis reagent. A convenient one-pot regioselective route to bromomethyl ketones
Kobeissi, Marwan; et al, Synthetic Communications, 2013, 43(21), 2955-2965

Production Method 13

Reaction Conditions
1.1 Reagents: Titanocene dichloride Solvents: Diethyl ether ,  Tetrahydrofuran ;  1 h, -10 °C; -10 °C → 0 °C
1.2 Solvents: Dichloromethane ;  4 - 12 h, 65 °C; 65 °C → rt
1.3 Reagents: Bromine ;  -78 °C; 2 min, -78 °C
1.4 Reagents: Water ;  1 h, rt
Reference
Bromination of enamines from tertiary amides using the Petasis reagent. A convenient one-pot regioselective route to bromomethyl ketones
Kobeissi, Marwan; et al, Synthetic Communications, 2013, 43(21), 2955-2965

Production Method 14

Reaction Conditions
1.1 Reagents: Titanocene dichloride Solvents: Diethyl ether ,  Tetrahydrofuran ;  1 h, -10 °C; -10 °C → 0 °C
1.2 Solvents: Dichloromethane ;  4 - 12 h, 65 °C; 65 °C → rt
1.3 Reagents: Bromine ;  -78 °C; 2 min, -78 °C
1.4 Reagents: Water ;  1 h, rt
Reference
Bromination of enamines from tertiary amides using the Petasis reagent. A convenient one-pot regioselective route to bromomethyl ketones
Kobeissi, Marwan; et al, Synthetic Communications, 2013, 43(21), 2955-2965

Production Method 15

Reaction Conditions
1.1 Reagents: Titanocene dichloride Solvents: Diethyl ether ,  Tetrahydrofuran ;  1 h, -10 °C; -10 °C → 0 °C
1.2 Solvents: Dichloromethane ;  4 - 12 h, 65 °C; 65 °C → rt
1.3 Reagents: Bromine ;  -78 °C; 2 min, -78 °C
1.4 Reagents: Water ;  1 h, rt
Reference
Bromination of enamines from tertiary amides using the Petasis reagent. A convenient one-pot regioselective route to bromomethyl ketones
Kobeissi, Marwan; et al, Synthetic Communications, 2013, 43(21), 2955-2965

Production Method 16

Reaction Conditions
1.1 Reagents: Thionyl chloride Solvents: Dichloromethane ;  5 min, 0 °C; 15 min, 0 °C; 2 h, rt
1.2 Solvents: Dichloromethane ;  2 h, 0 °C; overnight, rt
2.1 Reagents: Titanocene dichloride Solvents: Diethyl ether ,  Tetrahydrofuran ;  1 h, -10 °C; -10 °C → 0 °C
2.2 Solvents: Dichloromethane ;  4 - 12 h, 65 °C; 65 °C → rt
2.3 Reagents: Bromine ;  -78 °C; 2 min, -78 °C
2.4 Reagents: Water ;  1 h, rt
Reference
Bromination of enamines from tertiary amides using the Petasis reagent. A convenient one-pot regioselective route to bromomethyl ketones
Kobeissi, Marwan; et al, Synthetic Communications, 2013, 43(21), 2955-2965

Production Method 17

Reaction Conditions
1.1 Reagents: Hydrogen peroxide ,  Potassium bromide Catalysts: Chloroperoxidase Solvents: Water ;  30 min, pH 3, rt
Reference
Halogenated ketones and aldehydes and their use as reactants for other products
, European Patent Organization, , ,

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Amadis Chemical Company Limited
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(CAS:816-40-0)禁售1-Bromo-2-butanone
Order Number:A10002
Stock Status:in Stock
Quantity:5g/25g
Purity:99%
Pricing Information Last Updated:Thursday, 29 August 2024 14:56
Price ($):243.0/896.0

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Amadis Chemical Company Limited
(CAS:816-40-0)禁售1-Bromo-2-butanone
A10002
Purity:99%/99%
Quantity:5g/25g
Price ($):243.0/896.0
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