Cas no 81239-45-4 (Dimethylbenzyl-(3-sulfopropyl)ammonium, Inner Salt)

Dimethylbenzyl-(3-sulfopropyl)ammonium, Inner Salt structure
81239-45-4 structure
Product Name:Dimethylbenzyl-(3-sulfopropyl)ammonium, Inner Salt
CAS No:81239-45-4
MF:C12H19NO3S
MW:257.349162340164
MDL:MFCD00225018
CID:826821
PubChem ID:57647618
Update Time:2024-10-27

Dimethylbenzyl-(3-sulfopropyl)ammonium, Inner Salt Chemical and Physical Properties

Names and Identifiers

    • Dimethylbenzyl-(3-sulfopropyl)ammonium, Inner Salt
    • 3-(Benzyldimethylammonio)propanesulfonate
    • 3-[Benzyl(dimethyl)ammonio]propane-1-sulfonate
    • NDSB-256
    • NULL
    • 3-(N-Phenylmethyl-N,N-dimethylammonio)propanesulfonate
    • NDSB 256
    • PDA
    • N,N-Dimethyl-N-(3-sulfopropyl)benzenemethanaminium inner salt (ACI)
    • CS-W012547
    • MFCD00225018
    • FS-4339
    • F16539
    • 3-[Benzyl(dimethyl)ammonio]propane-1-sulphonate
    • AKOS001575957
    • HY-W011831
    • 81239-45-4
    • Q27459570
    • SCHEMBL3868824
    • 3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate
    • 3-(Benzyldimethylammonio)propane-1-sulfonate
    • MDL: MFCD00225018
    • Inchi: 1S/C12H19NO3S/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
    • InChI Key: MEJASPJNLSQOAG-UHFFFAOYSA-N
    • SMILES: O=S(CCC[N+](CC1C=CC=CC=1)(C)C)([O-])=O

Computed Properties

  • Exact Mass: 257.10900
  • Monoisotopic Mass: 257.10856464g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 6
  • Complexity: 300
  • 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: 0.9
  • Topological Polar Surface Area: 65.6?2

Experimental Properties

  • Color/Form: solid
  • Melting Point: 245-248
  • Solubility: H2O: 10?mg/mL, clear, colorless
  • Stability/Shelf Life: Hygroscopic
  • PSA: 65.58000
  • LogP: 2.27910
  • Solubility: 10 g/l at 20 ° C in water

Dimethylbenzyl-(3-sulfopropyl)ammonium, Inner Salt Security Information

  • Signal Word:warning
  • Hazard Statement: H303+H313+H333
  • Warning Statement: P264+P280+P305+P351+P338+P337+P313
  • Hazardous Material transportation number:NONH for all modes of transport
  • WGK Germany:3
  • Safety Instruction: H303+H313+H333
  • Hazardous Material Identification: Xi
  • HazardClass:IRRITANT
  • Storage Condition:storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)

Dimethylbenzyl-(3-sulfopropyl)ammonium, Inner Salt Customs Data

  • HS CODE:2923900090
  • Customs Data:

    China Customs Code:

    2923900090

    Overview:

    2923900090 Other quaternary ammonium salts and quaternary ammonium bases.Regulatory conditions:nothing.VAT:17.0%.Tax refund rate:9.0%.MFN tariff:6.5%.general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2923900090 other quaternary ammonium salts and hydroxides.Supervision conditions:None.VAT:17.0%.Tax rebate rate:9.0%.MFN tariff:6.5%.General tariff:30.0%

Dimethylbenzyl-(3-sulfopropyl)ammonium, Inner Salt Pricemore >>

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Dimethylbenzyl-(3-sulfopropyl)ammonium, Inner Salt Production Method

Production Method 1

Reaction Conditions
1.1 Solvents: Ethyl acetate ;  12 h, rt
Reference
Synthesis of quaternary alkylammonium sulfobetaines
Ward, Robert S.; Davies, Joanna; Hodges, Geoffrey; Roberts, David W., Synthesis, 2002, (16), 2431-2439

Production Method 2

Reaction Conditions
1.1 Solvents: Ethyl acetate ;  8 h, 60 °C
Reference
Development and catalytic mechanism of ionic liquid catalysts for polyoxymethylene dimethyl ethers
Ning, Jiangxue; Qiu, Qinyuan; Ma, Haixia; Chen, Liyu, Chemical Physics Letters, 2023, 822,

Dimethylbenzyl-(3-sulfopropyl)ammonium, Inner Salt Raw materials

Dimethylbenzyl-(3-sulfopropyl)ammonium, Inner Salt Preparation Products

Dimethylbenzyl-(3-sulfopropyl)ammonium, Inner Salt Related Literature

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