Cas no 816-39-7 (1,3-Dibromoacetone, Technical Grade)

1,3-Dibromoacetone, Technical Grade structure
816-39-7 structure
Product Name:1,3-Dibromoacetone, Technical Grade
CAS No:816-39-7
MF:C3H4Br2O
MW:215.871259689331
MDL:MFCD00013540
CID:83101
PubChem ID:69952
Update Time:2024-10-27

1,3-Dibromoacetone, Technical Grade Chemical and Physical Properties

Names and Identifiers

    • 1,3-Dibromopropan-2-one
    • 1,3-Dibromoacetone, Technical Grade
    • 1,3-Dibromo-2-propanone
    • 1,3-Dibromoacetone
    • 816-39-7
    • NSC 249810
    • 2-Propanone,3-dibromo-
    • SY009041
    • 1,3-Dibromoacetone, tech
    • 1,3-Dibromo-propan-2-one
    • DTXSID1061156
    • NS00038144
    • bromomethyl ketone
    • EN300-92186
    • A9T6SLA83G
    • MFCD00013540
    • 1,3-dibromacetone
    • NSC249810
    • GEO-00967
    • SCHEMBL228965
    • FT-0666475
    • AS-18890
    • C3H4Br2O
    • CS-W020932
    • 2-Propanone, 1,3-dibromo-
    • A20840
    • UNII-A9T6SLA83G
    • NSC-249810
    • AM85919
    • EINECS 212-430-8
    • Bis(bromomethyl) ketone
    • 1,3-dibromopropanone
    • bromomethylketone
    • FT-0606625
    • AKOS005206860
    • 1,3-Dibromo-2-propanone (ACI)
    • DB-056547
    • MDL: MFCD00013540
    • Inchi: 1S/C3H4Br2O/c4-1-3(6)2-5/h1-2H2
    • InChI Key: LQQKDSXCDXHLLF-UHFFFAOYSA-N
    • SMILES: O=C(CBr)CBr
    • BRN: 1740389

Computed Properties

  • Exact Mass: 213.86300
  • Monoisotopic Mass: 213.863
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 6
  • Rotatable Bond Count: 2
  • Complexity: 46.8
  • 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: 2
  • XLogP3: 1.5
  • Topological Polar Surface Area: 17.1A^2

Experimental Properties

  • Color/Form: Not determined
  • Density: 2.12
  • Melting Point: 25-30°C
  • Boiling Point: 95 oC (p=20 torr)
  • Flash Point: 97-98°C/21mm
  • Refractive Index: 1.549
  • Solubility: Soluble in acetone, chloroform, dichloromethane and methanol.
  • PSA: 17.07000
  • LogP: 1.34530
  • Sensitiveness: Moisture Sensitive
  • Solubility: Not determined

1,3-Dibromoacetone, Technical Grade Security Information

1,3-Dibromoacetone, Technical Grade 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%

1,3-Dibromoacetone, Technical Grade Pricemore >>

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1,3-Dibromoacetone, Technical Grade Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Lithium bromide Solvents: Acetone
Reference
Two new amphiphilic catalysts for ester hydrolysis
Menger, F. M.; et al, Journal of Organic Chemistry, 1987, 52(15), 3451-2

Production Method 2

Reaction Conditions
1.1 Reagents: Sulfuric acid Solvents: Water ;  48 h, 50 °C
Reference
Highly sensitive profiling assay of acidic plant hormones using a novel mass probe by capillary electrophoresis-time of flight-mass spectrometry
Chen, Ming-Luan; et al, Journal of Chromatography B: Analytical Technologies in the Biomedical and Life Sciences, 2011, 879(13-14), 938-944

Production Method 3

Reaction Conditions
1.1 Reagents: Sulfuric acid Solvents: Water ;  48 h, 60 °C
Reference
Use of isotope differential derivatization for simultaneous determination of thiols and oxidized thiols by liquid chromatography tandem mass spectrometry
Huang, Yun-Qing; et al, Analytical Biochemistry, 2011, 416(2), 159-166

Production Method 4

Reaction Conditions
1.1 Reagents: Periodic acid (H5IO6) Solvents: Acetonitrile ;  3 h, rt
Reference
Expeditious syntheses to pharmochemicals 1,3-dihydroxyacetone, 1,3-dichloro-, 1,3-dibromo- and 1,3-diiodoacetone from glycerol 1,3-dichlorohydrin using homogenous and heterogenous medium
da Silva, Fernanda Priscila N. R.; et al, Journal of the Brazilian Chemical Society, 2020, 31(8), 1725-1731

Production Method 5

Reaction Conditions
1.1 Reagents: Hydrogen peroxide Catalysts: 2728031-85-2 Solvents: Acetonitrile ,  Water ;  24 h, 80 °C
Reference
Bio-derived nanosilica-anchored Cu(II)-organoselenium complex as an efficient retrievable catalyst for alcohol oxidation
Gogoi, Rajjyoti ; et al, Applied Organometallic Chemistry, 2021, 35(12),

Production Method 6

Reaction Conditions
1.1 Catalysts: Chloroperoxidase
Reference
Novel haloperoxidase substrates. Alkynes and cyclopropanes
Geigert, John; et al, Journal of Biological Chemistry, 1983, 258(4), 2273-7

Production Method 7

Reaction Conditions
1.1 Reagents: Bromine Solvents: Methanol ;  rt; 2 h, rt; overnight, -18 °C
2.1 Reagents: Sulfuric acid Solvents: Water ;  rt; 48 h, 50 °C
Reference
Use of isotope mass probes for metabolic analysis of the jasmonate biosynthetic pathway
Huang, Yun-Qing; et al, Analyst (Cambridge, 2011, 136(7), 1515-1522

Production Method 8

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 9

Reaction Conditions
1.1 Reagents: Hydrogen tribromide, compd. with N,N-dimethylacetamide (1:2) Solvents: Methanol
2.1 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: 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, , ,

Production Method 11

Reaction Conditions
1.1 Reagents: Lithium bromide Solvents: Acetone ;  rt; 72 h, rt
Reference
Synthesis of α,β-unsaturated epoxy ketones utilizing a bifunctional sulfonium/phosphonium ylide
Eskandari, Roozbeh; et al, Chemical Communications (Cambridge, 2021, 57(58), 7136-7139

Production Method 12

Reaction Conditions
1.1 Reagents: Sulfuric acid Solvents: Water ;  rt; 48 h, 50 °C
Reference
Use of isotope mass probes for metabolic analysis of the jasmonate biosynthetic pathway
Huang, Yun-Qing; et al, Analyst (Cambridge, 2011, 136(7), 1515-1522

Production Method 13

Reaction Conditions
1.1 Reagents: Bromine
Reference
Method of obtaining 1,3-dibromoacetone
, USSR, , ,

Production Method 14

Reaction Conditions
1.1 Reagents: Bromine Solvents: Methanol ;  2 h, rt; 16 h, rt → -20 °C
1.2 Reagents: Sulfuric acid Solvents: Water ;  -20 °C; 48 h, 60 °C
Reference
Synthesis of a Bis-thio-acetone (BTA) Analogue of the Lysine Isopeptide Bond and its Application to Investigate the Effects of Ubiquitination and SUMOylation on α-Synuclein Aggregation and Toxicity
Lewis, Yuka E.; et al, ACS Chemical Biology, 2016, 11(4), 931-942

Production Method 15

Reaction Conditions
1.1 Catalysts: Methanol
Reference
Silyl- and germylcyclopropanones
Zaitseva, G. S.; et al, Zhurnal Obshchei Khimii, 1981, 51(10), 2252-66

Production Method 16

Reaction Conditions
Reference
Hydrobromic acid
Mills, John E., e-EROS Encyclopedia of Reagents for Organic Synthesis, 2001, 1, 1-6

Production Method 17

Reaction Conditions
1.1 Catalysts: Hydrogen bromide
Reference
Hydrobromic Acid
Mills, John E., e-EROS Encyclopedia of Reagents for Organic Synthesis, 2001, ,

Production Method 18

Reaction Conditions
1.1 Reagents: Bromine Solvents: Methanol ;  3 h, rt; 2 h, rt
2.1 Reagents: Sulfuric acid Solvents: Water ;  48 h, 50 °C
Reference
Highly sensitive profiling assay of acidic plant hormones using a novel mass probe by capillary electrophoresis-time of flight-mass spectrometry
Chen, Ming-Luan; et al, Journal of Chromatography B: Analytical Technologies in the Biomedical and Life Sciences, 2011, 879(13-14), 938-944

Production Method 19

Reaction Conditions
1.1 Reagents: Bromine Solvents: Methanol ;  25 °C; 2 h, 25 °C
2.1 Reagents: Sulfuric acid Solvents: Water ;  48 h, 60 °C
Reference
Use of isotope differential derivatization for simultaneous determination of thiols and oxidized thiols by liquid chromatography tandem mass spectrometry
Huang, Yun-Qing; et al, Analytical Biochemistry, 2011, 416(2), 159-166

Production Method 20

Reaction Conditions
1.1 Reagents: Potassium bromide ;  72 h, 50 °C
2.1 Reagents: Periodic acid (H5IO6) Solvents: Acetonitrile ;  3 h, rt
Reference
Expeditious syntheses to pharmochemicals 1,3-dihydroxyacetone, 1,3-dichloro-, 1,3-dibromo- and 1,3-diiodoacetone from glycerol 1,3-dichlorohydrin using homogenous and heterogenous medium
da Silva, Fernanda Priscila N. R.; et al, Journal of the Brazilian Chemical Society, 2020, 31(8), 1725-1731

Production Method 21

Reaction Conditions
1.1 Reagents: Hydrochloric acid Solvents: Acetic acid ;  6 h, 100 °C
2.1 Reagents: Potassium bromide ;  72 h, 50 °C
3.1 Reagents: Periodic acid (H5IO6) Solvents: Acetonitrile ;  3 h, rt
Reference
Expeditious syntheses to pharmochemicals 1,3-dihydroxyacetone, 1,3-dichloro-, 1,3-dibromo- and 1,3-diiodoacetone from glycerol 1,3-dichlorohydrin using homogenous and heterogenous medium
da Silva, Fernanda Priscila N. R.; et al, Journal of the Brazilian Chemical Society, 2020, 31(8), 1725-1731

Production Method 22

Reaction Conditions
1.1 Reagents: Seleninyl bromide Solvents: Carbon tetrachloride
Reference
Halogenation of aldehydes and ketones by selenium(IV) oxyhalides generated in-situ from selenium dioxide and halotrimethylsilanes
Lee, Jong Gun; et al, Bulletin of the Korean Chemical Society, 1995, 16(4), 349-55

Production Method 23

Reaction Conditions
1.1 Reagents: Oxygen ,  Hydrogen bromide Catalysts: Tetraglyme ,  Molybdovanadophosphoric acid (H5PMo10V2O40) Solvents: 1,2-Dichloroethane
Reference
Oxybromination catalyzed by the heteropolyanion compound H5PMo10V2O40 in an organic medium: selective para-bromination of phenol
Neumann, Ronny; et al, Journal of the Chemical Society, 1988, (19), 1285-7

Production Method 24

Reaction Conditions
1.1 Reagents: Hydrochloric acid Solvents: Water
1.2 Reagents: Bromine
Reference
Reaction of sulfur tetrafluoride with 1,3-dihaloacetones. Fluoroalkylation of benzene as evidence of participation of fluorocarbocations in the reaction
Wielgat, J.; et al, Journal of Fluorine Chemistry, 1987, 35(4), 643-52

Production Method 25

Reaction Conditions
1.1 Reagents: Hydrogen peroxide ,  Potassium bromide Catalysts: Chloroperoxidase Solvents: Water ;  30 min, pH 4, rt
Reference
Halogenated ketones and aldehydes and their use as reactants for other products
, European Patent Organization, , ,

1,3-Dibromoacetone, Technical Grade Raw materials

1,3-Dibromoacetone, Technical Grade Preparation Products

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