Cas no 80793-25-5 (3-(4-bromophenyl)propanal)

3-(4-bromophenyl)propanal structure
3-(4-bromophenyl)propanal structure
Product Name:3-(4-bromophenyl)propanal
CAS No:80793-25-5
MF:C9H9BrO
MW:213.071161985397
MDL:MFCD07772913
CID:60259
PubChem ID:11481288
Update Time:2024-10-27

3-(4-bromophenyl)propanal Chemical and Physical Properties

Names and Identifiers

    • 3-(4-Bromophenyl)propionaldehyde
    • 3-(4-BROMO-PHENYL)-PROPIONALDEHYDE
    • 3-(4-Bromophenyl)propanal
    • 80793-25-5
    • AB42279
    • AKOS010078901
    • AS-31214
    • Z993017756
    • 3-(4-bromophenyl)propanaldehyde
    • EN300-317442
    • CS-B0694
    • SCHEMBL98013
    • RXZJWVPNFPPSEM-UHFFFAOYSA-N
    • J-510664
    • DTXSID90467249
    • SY240239
    • FT-0650384
    • A9964
    • 4-Bromophenylpropanal
    • 4-Carbamimidoylpiperazine-1-carboxylicacidamide
    • MFCD07772913
    • BENZENEPROPANAL, 4-BROMO-
    • 4-Bromobenzenepropanal (ACI)
    • 3-(4-bromophenyl)propanal
    • MDL: MFCD07772913
    • Inchi: 1S/C9H9BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H,1-2H2
    • InChI Key: RXZJWVPNFPPSEM-UHFFFAOYSA-N
    • SMILES: O=CCCC1C=CC(Br)=CC=1

Computed Properties

  • Exact Mass: 211.98400
  • Monoisotopic Mass: 211.98368g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 3
  • Complexity: 117
  • 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
  • XLogP3: 2.3
  • Topological Polar Surface Area: 17.1?2

Experimental Properties

  • Density: 1.399
  • Boiling Point: 267.8 °C at 760 mmHg
  • Flash Point: 77.3 °C
  • Refractive Index: 1.547
  • PSA: 17.07000
  • LogP: 2.58060

3-(4-bromophenyl)propanal Security Information

  • HazardClass:IRRITANT

3-(4-bromophenyl)propanal Customs Data

  • HS CODE:2913000090
  • Customs Data:

    China Customs Code:

    2913000090

    Overview:

    2913000090 Item2912Other derivatives of the listed products [refer to halogenation,sulfonation,Nitrosative or 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

    Summary:

    HS: 2913000090 halogenated, sulphonated, nitrated or nitrosated derivatives of products of heading 2912 Educational tariff:17.0% Tax rebate rate:9.0% Regulatory conditions:none Most favored nation tariff:5.5% General tariff:30.0%

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3-(4-bromophenyl)propanal Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Formic acid Solvents: Toluene ;  1 h, reflux
Reference
New isothiocyanatotolane liquid crystals with terminal but-3-enyl substitute
Li, Juanli; Li, Jian; Hu, Minggang; An, Zhongwei; Peng, Zenghui; et al, Liquid Crystals, 2017, 44(5), 833-842

Production Method 2

Reaction Conditions
1.1 Reagents: Benzyltriethylammonium chloride ,  Sodium bicarbonate Catalysts: Palladium diacetate Solvents: Dimethylformamide ;  5 h, 50 °C
Reference
Dehydrogenative desaturation-relay via formation of multicenter-stabilized radical intermediates
Shang, Yaping; Jie, Xiaoming; Jonnada, Krishna; Zafar, Syeda Nahid; Su, Weiping, Nature Communications, 2017, 8(1), 1-8

Production Method 3

Reaction Conditions
1.1 Reagents: Pyridinium chlorochromate Solvents: Dichloromethane ;  1 h, rt
Reference
Synthesis and fungicidal activity study of novel daphneolone analogs with 2,6-dimethylmorpholine
Xu, Gao-Fei; Yang, Xin-Ling; Lei, Peng; Liu, Xi-li; Zhang, Xue-Bo; et al, Chinese Chemical Letters, 2016, 27(4), 555-558

Production Method 4

Reaction Conditions
1.1 Reagents: Oxygen Catalysts: 2,9-Dimethyl-1,10-phenanthroline ,  Palladium diacetate ,  Cuprous chloride Solvents: Dimethyl sulfoxide ;  12 h, 1 atm, 50 °C
Reference
Replacing a stoichiometric silver oxidant with air: ligated Pd(II)-catalysis to β-aryl carbonyl derivatives with improved chemoselectivity
Vellakkaran, Mari; Andappan, Murugaiah M. S.; Kommu, Nagaiah, Green Chemistry, 2014, 16(5), 2788-2797

Production Method 5

Reaction Conditions
1.1 Reagents: Sodium bicarbonate ,  Tetrabutylammonium chloride Catalysts: Palladium diacetate Solvents: Dimethylformamide
Reference
Synthesis and SAR of derivatives based on 2-biarylethylimidazole as bombesin receptor subtype-3 (BRS-3) agonists for the treatment of obesity
Liu, Jian; He, Shuwen; Jian, Tianying; Dobbelaar, Peter H.; Sebhat, Iyassu K.; et al, Bioorganic & Medicinal Chemistry Letters, 2010, 20(7), 2074-2077

Production Method 6

Reaction Conditions
1.1 Reagents: Sodium bicarbonate ,  Tetrabutylammonium chloride Catalysts: Palladium diacetate Solvents: Dimethylformamide ;  rt; rt → 45 °C; 24 h, 45 °C
Reference
Formation of β-Oxo-N-vinylimidates via Intermolecular Ester Incorporation in Huisgen Cyclization/Carbene Cascade Reactions
Wang, Qinxuan; May, Jeremy A., Organic Letters, 2020, 22(24), 9579-9584

Production Method 7

Reaction Conditions
1.1 Reagents: Methyldiethoxysilane Catalysts: (OC-6-14)-Bis(acetato-κO)aqua[2,6-bis(4,5-dihydro-2-oxazolyl-κN3)-4-(1,1-dimethy… Solvents: Toluene ;  0.5 - 1 h, 60 °C; 60 °C → 0 °C
1.2 Reagents: Tetrabutylammonium fluoride ,  Potassium fluoride Solvents: Methanol ;  1 h, 0 °C
1.3 Reagents: Sodium bicarbonate Solvents: Water ;  0 °C
Reference
Conjugate reduction of α,β-unsaturated aldehydes with rhodium(bisoxazolinylphenyl) catalysts
Kanazawa, Yoshinori; Nishiyama, Hisao, Synlett, 2006, (19), 3343-3345

Production Method 8

Reaction Conditions
1.1 Reagents: Silver carbonate Catalysts: 2,9-Dimethyl-1,10-phenanthroline ,  Palladium diacetate Solvents: Acetonitrile ;  24 h, 60 °C
Reference
Ligated Regioselective PdII Catalysis to Access β-Aryl-Bearing Aldehydes, Ketones, and β-Keto Esters
Vellakkaran, Mari; Andappan, Murugaiah M. S.; Kommu, Nagaiah, European Journal of Organic Chemistry, 2012, 2012(25), 4694-4698

Production Method 9

Reaction Conditions
1.1 Reagents: Triphenylphosphine ,  Ozone Solvents: Dichloromethane ;  2 h, -78 °C
Reference
Radical-mediated direct C-H amination of arenes with secondary amines
Cosgrove, Sebastian C.; Plane, John M. C.; Marsden, Stephen P., Chemical Science, 2018, 9(32), 6647-6652

Production Method 10

Reaction Conditions
1.1 Reagents: Dess-Martin periodinane Solvents: Dichloromethane ;  rt; overnight, rt
Reference
Photocatalytic Reductive Radical-Polar Crossover for a Base-Free Corey-Seebach Reaction
Donabauer, Karsten; Murugesan, Kathiravan; Rozman, Ursa; Crespi, Stefano; Koenig, Burkhard, Chemistry - A European Journal, 2020, 26(57), 12945-12950

Production Method 11

Reaction Conditions
1.1 Reagents: Sodium acetate Catalysts: Tetrabutylammonium bromide ,  Palladium chloride ;  24 h, 130 °C
Reference
Heck arylation of allyl alcohol catalyzed by Pd(0) nanoparticle
Tarnowicz, Stanislawa; Alsalahi, Waleed; Mieczynska, Ewa; Trzeciak, Anna M., Tetrahedron, 2017, 73(38), 5605-5612

Production Method 12

Reaction Conditions
1.1 Reagents: Zirconocene chloride hydride Solvents: Tetrahydrofuran ;  30 min, rt; 1 min, rt
1.2 Reagents: Water Solvents: Hexane
Reference
Mild conversion of tertiary amides to aldehydes using Cp2Zr(H)Cl (Schwartz's reagent)
Leighty, Matthew W.; Spletstoser, Jared T.; Georg, Gunda I., Organic Syntheses, 2011, 88, 427-437

3-(4-bromophenyl)propanal Raw materials

3-(4-bromophenyl)propanal Preparation Products

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