Cas no 877-35-0 (a-Bromobutyrophenone)

a-Bromobutyrophenone structure
a-Bromobutyrophenone structure
Product Name:a-Bromobutyrophenone
CAS No:877-35-0
MF:C10H11BrO
MW:227.097742319107
MDL:MFCD00086353
CID:721812
Update Time:2023-12-08

a-Bromobutyrophenone Chemical and Physical Properties

Names and Identifiers

    • 2-Bromo-1-phenylbutan-1-one
    • α-Bromobutyrophenone
    • 1-Butanone,2-bromo-1-phenyl-
    • 2-BROMOBUTYROPHENONE
    • 1-phenyl-2-bromo-1-butanone
    • 2-Brom-1-phenyl-butan-1-on
    • 2-bromo-1-phenyl-butan-1-one
    • 2-Bromo-1-phenyl-1-butanone (ACI)
    • Butyrophenone, 2-bromo- (6CI, 7CI, 8CI)
    • Butyrophenone, α-bromo- (4CI)
    • 1-Benzoyl-1-bromopropane
    • NSC 115003
    • a-Bromobutyrophenone
    • MDL： MFCD00086353
    • Inchi： 1S/C10H11BrO/c1-2-9(11)10(12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
    • InChI Key： NDHOJNYNXYLUCR-UHFFFAOYSA-N
    • SMILES： O=C(C(CC)Br)C1C=CC=CC=1

Computed Properties

  • Exact Mass: 225.99900
  • Monoisotopic Mass: 225.999
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 3
  • Complexity: 150
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 17.1A^2

Experimental Properties

  • Density: 1.355
  • Boiling Point: 265.1°C at 760 mmHg
  • Flash Point: 52.9°C
  • PSA: 17.07000
  • LogP: 3.04280

a-Bromobutyrophenone 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%

a-Bromobutyrophenone Pricemore >>

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a-Bromobutyrophenone Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Trifluoromethanesulfonic anhydride ,  Diphenyl sulfoxide Solvents: Dichloromethane ;  -78 °C; 20 min, -78 °C; -78 °C → 0 °C; 20 min, 0 °C
1.2 Reagents: Sodium hydroxide ,  Water ;  12 h, 40 °C
1.3 Reagents: Monosodium phosphate ,  Potassium bromide ;  12 h, 40 °C
Reference
Synthesis of α-heterosubstituted ketones through sulfur mediated difunctionalization of internal alkynes
Zhang, Zhong; et al, Chemical Science, 2019, 10(19), 5156-5161

Production Method 2

Reaction Conditions
1.1 Reagents: Vanadium trichloride Solvents: Dichloromethane
1.2 -
Reference
Highly chemoselective coupling reactions of organovanadium compounds
Hirao, Toshikazu; et al, Tetrahedron Letters, 1986, 27(8), 929-32

Production Method 3

Reaction Conditions
1.1 Reagents: Magnesium Catalysts: Iodine Solvents: Diethyl ether ;  rt; rt
1.2 Solvents: Diethyl ether ;  rt; 6 h, reflux
1.3 Reagents: Sulfuric acid Solvents: Water
2.1 Reagents: Bromine ;  0 °C; 20 min, rt
2.2 Reagents: Sodium bicarbonate Solvents: Water
Reference
N-Aminoimidazole Derivatives Inhibiting Retroviral Replication via a Yet Unidentified Mode of Action
Lagoja, Irene M.; et al, Journal of Medicinal Chemistry, 2003, 46(8), 1546-1553

Production Method 4

Reaction Conditions
1.1 Solvents: Carbon tetrachloride
2.1 -
Reference
Reactivity of α-halogenated imines. Part XVI. Synthesis of 1-aryl-2,2-dichloro-1-alkanones
De Kimpe, Norbert; et al, Synthetic Communications, 1978, 8(2), 75-85

Production Method 5

Reaction Conditions
1.1 Reagents: Aluminum chloride
2.1 Reagents: Bromine Solvents: Carbon tetrachloride
Reference
Effects of anti-ecdysteroid azole analogs of metyrapone on the larval development of the fleshfly, Neobellieria bullata
Belai, Ivan; et al, Pesticide Science, 1995, 44(3), 225-32

Production Method 6

Reaction Conditions
1.1 Reagents: Bromine
Reference
Chemical analysis of two new designer drugs: buphedrone and pentedrone
Maheux, Chad R.; et al, Drug Testing and Analysis, 2012, 4(1), 17-23

Production Method 7

Reaction Conditions
1.1 Reagents: Bromine ;  0 °C; 20 min, rt
1.2 Reagents: Sodium bicarbonate Solvents: Water
Reference
N-Aminoimidazole Derivatives Inhibiting Retroviral Replication via a Yet Unidentified Mode of Action
Lagoja, Irene M.; et al, Journal of Medicinal Chemistry, 2003, 46(8), 1546-1553

Production Method 8

Reaction Conditions
1.1 Reagents: N-Bromosuccinimide ,  Water Catalysts: Azobisisobutyronitrile Solvents: Ethyl acetate ;  rt; 6 h, 60 °C
Reference
2-Amino-4-arylthiazoles through One-Pot Transformation of Alkylarenes with NBS and Thioureas
Shibasaki, Kaho; et al, European Journal of Organic Chemistry, 2019, 2019(14), 2520-2527

Production Method 9

Reaction Conditions
1.1 Reagents: Oxygen Catalysts: 1-Butanaminium, N,N,N-tributyl-, (T-4)-bromotrichloroferrate(1-) (1:1) Solvents: Acetonitrile ;  4 h, 25 °C
Reference
Visible light-induced selective aerobic oxidative transposition of vinyl halides using a tetrahalogenoferrate(III) complex catalyst
Li, Sanliang; et al, Organic Chemistry Frontiers, 2018, 5(3), 380-385

Production Method 10

Reaction Conditions
1.1 Reagents: N,N-Dibromo-4-methylbenzenesulfonamide Solvents: Acetone ,  Ethyl acetate ,  Water ;  10 min, rt
1.2 Reagents: Sodium sulfite ;  24 h, rt
Reference
TsNBr2 mediated oxidative functionalization of alkynes
Rajbongshi, Kamal Krishna; et al, Tetrahedron, 2016, 72(29), 4151-4158

Production Method 11

Reaction Conditions
1.1 Reagents: N-Bromosuccinimide ,  Sodium hydroxide
Reference
Formation of carbon-carbon and carbon-heteroatom bonds via organoboranes and organoborates
Negishi, Ei-Ichi; et al, Organic Reactions (Hoboken, 1985, 33,

Production Method 12

Reaction Conditions
1.1 Solvents: Thionyl chloride
1.2 Reagents: Aluminum chloride Solvents: 1,2-Dichloroethane
Reference
Synthesis and Pharmacological Evaluation of Estrogen Receptor Ligands and Cyclooxygenase Inhibitors
Wiglenda, Thomas, 2004, , ,

Production Method 13

Reaction Conditions
Reference
Reactivity of α-halogenated imines. Part XVI. Synthesis of 1-aryl-2,2-dichloro-1-alkanones
De Kimpe, Norbert; et al, Synthetic Communications, 1978, 8(2), 75-85

Production Method 14

Reaction Conditions
1.1 Reagents: Potassium bromide ,  Potassium peroxymonosulfate sulfate (2KHSO5.KHSO4.K2SO4) Solvents: Dichloromethane ,  Water ;  24 h, rt
1.2 Reagents: Sodium sulfite Solvents: Water ;  rt
Reference
Direct and Selective Benzylic Oxidation of Alkylarenes via C-H Abstraction Using Alkali Metal Bromides
Moriyama, Katsuhiko; et al, Organic Letters, 2012, 14(9), 2414-2417

a-Bromobutyrophenone Raw materials

a-Bromobutyrophenone Preparation Products

a-Bromobutyrophenone Related Literature

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