Cas no 112239-00-6 (Methyl 2-iodo-5-nitrobenzoate)

Methyl 2-iodo-5-nitrobenzoate structure
Methyl 2-iodo-5-nitrobenzoate structure
Product Name:Methyl 2-iodo-5-nitrobenzoate
CAS No:112239-00-6
MF:C8H6INO4
MW:307.042014598846
MDL:MFCD12172544
CID:1024481
PubChem ID:11415548
Update Time:2025-04-20

Methyl 2-iodo-5-nitrobenzoate Chemical and Physical Properties

Names and Identifiers

    • Methyl 2-iodo-5-nitrobenzoate
    • 2-iodo-5-nitro-benzoic acid methyl ester
    • 2-Jod-5-nitro-benzoesaeure-methylester
    • ACMC-2099dj
    • AGN-PC-008NQH
    • ANW-16421
    • Benzoic acid, 2-iodo-5-nitro-, methyl ester
    • CTK0G1555
    • SureCN5713274
    • 112239-00-6
    • A894627
    • DTXSID30465224
    • CS-0131324
    • SCHEMBL5713274
    • Methyl 2-iodo-5-nitro-benzoate
    • DB-351872
    • AS-44472
    • AKOS009471095
    • Methyl2-iodo-5-nitrobenzoate
    • INEMMZILZDRYJK-UHFFFAOYSA-N
    • SY239833
    • MFCD12172544
    • MDL: MFCD12172544
    • Inchi: 1S/C8H6INO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3
    • InChI Key: INEMMZILZDRYJK-UHFFFAOYSA-N
    • SMILES: IC1=CC=C(C=C1C(=O)OC)[N+](=O)[O-]

Computed Properties

  • Exact Mass: 306.93368
  • Monoisotopic Mass: 306.93416g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 3
  • Complexity: 240
  • 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: 2.6
  • Topological Polar Surface Area: 72.1?2

Experimental Properties

  • PSA: 69.44

Methyl 2-iodo-5-nitrobenzoate Pricemore >>

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Methyl 2-iodo-5-nitrobenzoate Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: 5-Methyl-1,3-dinitro-1H-pyrazole Catalysts: Indium triflate Solvents: 1,1,1,3,3,3-Hexafluoro-2-propanol ;  16 h, rt → 80 °C
Reference
From N-H Nitration to Controllable Aromatic Mononitration and Dinitration-The Discovery of a Versatile and Powerful N-Nitropyrazole Nitrating Reagent
Yang, Tao; Li, Xiaoqian; Deng, Shuang; Qi, Xiaotian ; Cong, Hengjiang ; et al, JACS Au, 2022, 2(9), 2152-2161

Production Method 2

Reaction Conditions
1.1 Reagents: Nitric acid Catalysts: Sulfuric acid Solvents: Water ;  10 min, 0 °C; 15 min, 0 °C; 0 °C → 23 °C; 30 min, 23 °C; 23 °C → 130 °C; 1 h, 130 °C; 130 °C → rt
1.2 Reagents: Potassium iodide Catalysts: Sulfuric acid Solvents: Water ;  rt; 1 h, 100 °C
1.3 Catalysts: Sulfuric acid Solvents: Water ;  overnight, reflux; reflux → rt
1.4 Reagents: Sodium bicarbonate Solvents: Water ;  pH 3; pH 5
Reference
A photoredox-neutral Smiles rearrangement of 2-aryloxybenzoic acids
Gonzalez-Gomez, Jose. C.; Ramirez, Nieves P.; Lana-Villarreal, Teresa; Bonete, Pedro, Organic & Biomolecular Chemistry, 2017, 15(45), 9680-9684

Methyl 2-iodo-5-nitrobenzoate Raw materials

Methyl 2-iodo-5-nitrobenzoate Preparation Products

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