Cas no 79406-57-8 (1-(3-Amino-4-chlorophenyl)ethan-1-one)

1-(3-Amino-4-chlorophenyl)ethan-1-one structure
79406-57-8 structure
Product Name:1-(3-Amino-4-chlorophenyl)ethan-1-one
CAS No:79406-57-8
MF:C8H8ClNO
MW:169.608221054077
MDL:MFCD00122619
CID:554995
Update Time:2024-10-27

1-(3-Amino-4-chlorophenyl)ethan-1-one Chemical and Physical Properties

Names and Identifiers

    • 1-(3-Amino-4-chlorophenyl)ethan-1-one
    • 1-(3-amino-4-chlorophenyl)ethanone
    • Ethanone, 1-(3-amino-4-chlorophenyl)-
    • 3'-Amino-4'-chloroacetophenone
    • 1-(3-Amino-4-chlorophenyl)ethanone (ACI)
    • Acetophenone, 3′-amino-4′-chloro- (7CI)
    • 3-Amino-4-chloroacetophenone
    • MDL： MFCD00122619
    • Inchi： 1S/C8H8ClNO/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3
    • InChI Key： CELXPDXOZXEXJX-UHFFFAOYSA-N
    • SMILES： O=C(C)C1C=C(N)C(Cl)=CC=1

Computed Properties

  • Exact Mass: 169.02900
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1

Experimental Properties

  • Density: 1.254±0.06 g/cm3 (20 oC 760 Torr),
  • Melting Point: 105.0 to 109.0 deg-C
  • Boiling Point: 322.4℃ at 760 mmHg
  • Solubility: Very slightly soluble (0.75 g/l) (25 o C),
  • PSA: 43.09000
  • LogP: 2.70600

1-(3-Amino-4-chlorophenyl)ethan-1-one Security Information

1-(3-Amino-4-chlorophenyl)ethan-1-one Customs Data

  • HS CODE：2922399090
  • Customs Data：

    China Customs Code:

    2922399090

    Overview:

    2922399090 Other amino aldehydes\Amino ketones and their salts(Including aminoquinone and its salts,Except those containing more than one oxygen-containing group). VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, The color of ethanolamine and its salt should be reported, The package of ethanolamine and its salt shall be declared

    Summary:

    2922399090 other amino-aldehydes, amino-ketones and amino-quinones, other than those containing more than one kind of oxygen function; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

1-(3-Amino-4-chlorophenyl)ethan-1-one Pricemore >>

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1-(3-Amino-4-chlorophenyl)ethan-1-one Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Hydrochloric acid ,  Stannous chloride Solvents: Methanol ,  Water ;  reflux
Reference
N-Glycine-sulfonamides as potent dual orexin 1/orexin 2 receptor antagonists
Aissaoui, Hamed; Koberstein, Ralf; Zumbrunn, Cornelia; Gatfield, John; Brisbare-Roch, Catherine; et al, Bioorganic & Medicinal Chemistry Letters, 2008, 18(21), 5729-5733

Production Method 2

Reaction Conditions
1.1 Solvents: Tetrahydrofuran ;  -78 °C → rt; 11 h, rt
1.2 Reagents: Iodine ;  3 h, rt
1.3 Reagents: Sodium thiosulfate Solvents: Water ;  rt
Reference
Highly Chemoselective and Versatile Method for Direct Conversion of Carboxylic Acids to Ketones Utilizing Zinc Ate Complexes
Murata, Ryo; Hirano, Keiichi; Uchiyama, Masanobu, Chemistry - An Asian Journal, 2015, 10(6), 1286-1290

Production Method 3

Reaction Conditions
1.1 Reagents: Carbon monoxide ,  Sodium hydroxide Catalysts: Palladium chloride ,  Benzenesulfonic acid, 3,3′,3′′,3′′′-[[1,1′-binaphthalene]-2,2′-diylbis(methylene… ,  [1,1′-Binaphthalene]sulfonic acid, 2,2′-bis[[bis(3-sulfophenyl)phosphino]methyl]… ,  [1,1′-Binaphthalene]disulfonic acid, 2,2′-bis[[bis(3-sulfophenyl)phosphino]methy… Solvents: Xylene ,  Water
Reference
First selective reduction of aromatic nitro compounds using water-soluble catalysts
Tafesh, Ahmed M.; Beller, Matthias, Tetrahedron Letters, 1995, 36(51), 9305-8

Production Method 4

Reaction Conditions
1.1 Reagents: Iron ,  Ammonium chloride Solvents: Ethanol ,  Water ;  50 - 55 °C; 1 h, reflux
Reference
Fragment-Based Drug Discovery of 2-Thiazolidinones as BRD4 Inhibitors: Structure-Based Optimization
Zhao, Lele; Wang, Yingqing; Cao, Danyan; Chen, Tiantian; Wang, Qi; et al, Journal of Medicinal Chemistry, 2015, 58(3), 1281-1297

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