Cas no 80963-36-6 (2-bromo-3-methylcyclopent-2-en-1-one)

2-Bromo-3-methylcyclopent-2-en-1-one is a brominated cyclic enone compound with a molecular formula of C6H7BrO. This versatile intermediate is characterized by its reactive α,β-unsaturated carbonyl structure, which facilitates nucleophilic and electrophilic transformations in synthetic organic chemistry. The presence of both bromine and methyl substituents enhances its utility in cross-coupling reactions, cycloadditions, and as a precursor for heterocyclic synthesis. Its stable yet reactive nature makes it suitable for applications in pharmaceuticals, agrochemicals, and fine chemical synthesis. The compound's well-defined structure and high purity ensure consistent performance in complex synthetic pathways, offering chemists a reliable building block for targeted molecular modifications.
2-bromo-3-methylcyclopent-2-en-1-one structure
80963-36-6 structure
Product Name:2-bromo-3-methylcyclopent-2-en-1-one
CAS No:80963-36-6
MF:C6H7BrO
MW:175.023181200027
MDL:MFCD01321232
CID:986247
PubChem ID:24868829
Update Time:2025-10-30

2-bromo-3-methylcyclopent-2-en-1-one Chemical and Physical Properties

Names and Identifiers

    • 2-bromo-3-methyl-2-cyclopenten-1-one
    • 2-bromo-3-methylcyclopent-2-en-1-one
    • 2-BROMO-3-METHYLCYCLOPENT-2-ENONE 0.97
    • 2-bromo-3-methyl-2-cyclopentene-1-one
    • 2-bromo-3-methyl-2-cyclopentenone
    • 2-bromo-3-methyl-cyclopent-2-enone
    • 2-bromo-3-methylcyclopenten-1-one
    • 2-Bromo-3-methyl-2-cyclopenten-1-one (ACI)
    • DB-075722
    • AS-81307
    • AKOS015834408
    • SCHEMBL1340249
    • 80963-36-6
    • 2-Bromo-3-methylcyclopent-2-enone
    • 2-Bromo-3-methyl-2-cyclopenten-1-one, 98%
    • DTXSID90403283
    • MXQAQVMJIDGQDO-UHFFFAOYSA-N
    • G78413
    • MDL： MFCD01321232
    • Inchi： 1S/C6H7BrO/c1-4-2-3-5(8)6(4)7/h2-3H2,1H3
    • InChI Key： MXQAQVMJIDGQDO-UHFFFAOYSA-N
    • SMILES： O=C1CCC(C)=C1Br

Computed Properties

  • Exact Mass: 173.96800
  • Monoisotopic Mass: 173.96803g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 8
  • Rotatable Bond Count: 0
  • Complexity: 158
  • 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: 10
  • XLogP3: 1.4
  • Topological Polar Surface Area: 17.1?2

Experimental Properties

  • Color/Form: solid
  • Melting Point: 53-56?°C (lit.)
  • Flash Point: Degrees Fahrenheit:>235.4°F
    Degrees Celsius:>113°C
  • PSA: 17.07000
  • LogP: 2.01820
  • Solubility: Not determined

2-bromo-3-methylcyclopent-2-en-1-one Security Information

  • Hazardous Material transportation number：NONH for all modes of transport
  • WGK Germany：3

2-bromo-3-methylcyclopent-2-en-1-one 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%

2-bromo-3-methylcyclopent-2-en-1-one Pricemore >>

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2-bromo-3-methylcyclopent-2-en-1-one Production Method

Production Method 1

Reaction Conditions
Reference
Asymmetric Synthesis of Both Enantiomers of Arteludovicinolide A
Kreuzer, Andreas; et al, Organic Letters, 2013, 15(13), 3420-3423

Production Method 2

Reaction Conditions
1.1 Catalysts: 2,5-Hexanedione
2.1 Reagents: Bromine
Reference
3-Methyl-2-cyclopentenone-derived synthons
Janssen, Cornelus G. M.; et al, Synthesis, 1982, (5), 389-91

Production Method 3

Reaction Conditions
1.1 Reagents: Lithium bromide ,  Sodium bromide ,  Amberlyst 15 ,  Dimethyldioxirane Solvents: Acetone
Reference
Dioxirane epoxidation of alkenes
Adam, Waldemar; et al, Organic Reactions (Hoboken, 2002, 61,

Production Method 4

Reaction Conditions
1.1 Reagents: Potassium carbonate ,  Hydrobromic acid, compd. with bromine and pyridine (1:1:1) Solvents: Dichloromethane ;  5 h, rt
1.2 Reagents: Sodium bicarbonate Solvents: Water
Reference
A protocol for α-bromination of β-substituted enones
Yu, Haixin; et al, Huaxue Xuebao, 2013, 71(11), 1488-1491

Production Method 5

Reaction Conditions
1.1 Reagents: N-Bromosuccinimide ,  Potassium carbonate ,  Ethanamine, N,N-diethyl-, hydrobromide (1:3) Solvents: Dichloromethane ;  10 min, 0 °C; 0 °C → rt; 24 min, rt
Reference
A remarkably simple one-step procedure for the preparation of α-bromo-α,β-unsaturated carbonyl compounds
Jyothi, Divya; et al, Synlett, 2009, (14), 2309-2311

2-bromo-3-methylcyclopent-2-en-1-one Raw materials

2-bromo-3-methylcyclopent-2-en-1-one Preparation Products

2-bromo-3-methylcyclopent-2-en-1-one Related Literature

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