Cas no 94-21-3 (3-[(4-formylphenyl)(methyl)amino]propanenitrile)

3-[(4-formylphenyl)(methyl)amino]propanenitrile structure
94-21-3 structure
Product Name:3-[(4-formylphenyl)(methyl)amino]propanenitrile
CAS No:94-21-3
MF:C11H12N2O
MW:188.225782394409
MDL:MFCD00021067
CID:34736
PubChem ID:66744
Update Time:2024-10-25

3-[(4-formylphenyl)(methyl)amino]propanenitrile Chemical and Physical Properties

Names and Identifiers

    • 3-((4-Formylphenyl)(methyl)amino)propanenitrile
    • N-methyl-N-cyanoethyl-4-amino benzaldehyde
    • 3-(4-formyl-N-methylanilino)propanenitrile
    • 4-[(2-cyanoethyl)methylamino]benzaldehyde
    • 3-[(4-Formylphenyl)methylamino]propiononitrile
    • 3-[(4-Formylphenyl)methylamino]propanenitrile (ACI)
    • Benzaldehyde, p-[(2-cyanoethyl)methylamino]- (6CI, 7CI)
    • Propionitrile, 3-(p-formyl-N-methylanilino)- (8CI)
    • 4-(N-Methyl-N-(2-cyanoethyl)amino)benzaldehyde
    • 4-(N-Methyl-N-(cyanoethyl)amino)benzaldehyde
    • 4-Cyanoethylmethylaminobenzaldehyde
    • N-Methyl-N-(2-cyanoethyl)-4-aminobenzaldehyde
    • 3-[(4-formylphenyl)(methyl)amino]propanenitrile
    • MFCD00021067
    • 4-((2-Cyanoethyl)methylamino)benzaldehyde
    • AKOS000260105
    • N-Methyl-N-cyanoethyl-p-amino benzaldehyde
    • DB-057481
    • CS-0204329
    • NCGC00184560-01
    • NCGC00184560-02
    • NCGC00184560-03
    • 94-21-3
    • 3-[(4-Formylphenyl)-methylamino]propionitrile
    • Z104483558
    • NS00041131
    • EN300-20845
    • Propanenitrile, 3-((4-formylphenyl)methylamino)-
    • 3-((4-Formylphenyl)methylamino)propiononitrile
    • 4-formyl-N-methyl-N-2-cyanoethylaniline
    • N-Methyl-N-cyanoethyl-p-aminobenzaldehyde
    • EINECS 202-315-0
    • AS-13548
    • W-109349
    • 3-((4-formylphenyl)(methyl)amino)-propanenitrile
    • DTXSID80861691
    • 3-[4-Formyl(methyl)anilino]propanenitrile #
    • SCHEMBL538121
    • Propanenitrile, 3-[(4-formylphenyl)methylamino]-
    • GEO-02609
    • 4-[N-METHYL-N-(CYANOETHYL)]AMINOBENZALDEHYDE
    • 4-[(2-Cyanoethyl)methylamino]benzaldehyde, 98%
    • MDL: MFCD00021067
    • Inchi: 1S/C11H12N2O/c1-13(8-2-7-12)11-5-3-10(9-14)4-6-11/h3-6,9H,2,8H2,1H3
    • InChI Key: DNRTTXXWWAKULZ-UHFFFAOYSA-N
    • SMILES: N#CCCN(C)C1C=CC(C=O)=CC=1

Computed Properties

  • Exact Mass: 188.09500
  • Monoisotopic Mass: 188.095
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 4
  • Complexity: 223
  • 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
  • Topological Polar Surface Area: 44.1A^2
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 1.2

Experimental Properties

  • Color/Form: Pale yellow to orange cast body or powder
  • Density: 1.137
  • Melting Point: 70-74?°C (lit.)
  • Boiling Point: 387.1 °C at 760 mmHg
  • Flash Point: 187.9 °C
  • Refractive Index: 1.598
  • PSA: 44.10000
  • LogP: 1.84898
  • Solubility: Not determined

3-[(4-formylphenyl)(methyl)amino]propanenitrile Security Information

3-[(4-formylphenyl)(methyl)amino]propanenitrile Customs Data

  • HS CODE:2926909090
  • Customs Data:

    China Customs Code:

    2926909090

    Overview:

    2926909090 Other nitrile based compounds. 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

    Summary:

    HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

3-[(4-formylphenyl)(methyl)amino]propanenitrile Pricemore >>

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3-[(4-formylphenyl)(methyl)amino]propanenitrile Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Triphosgene Solvents: Ethyl acetate ;  10 - 20 °C; 20 °C → 80 °C; 5 h, 75 - 80 °C
1.2 Reagents: Sodium hydroxide Solvents: Water ;  neutralized
Reference
New technology to synthesize 4-(N-methyl, N-substituted) aminobenzaldehyde
Tong, Guo-tong; Yu, Tie-ming; Mao, Wei-chun, Huaxue Shijie, 2009, 50(10), 615-616

Production Method 2

Reaction Conditions
1.1 Reagents: Thionyl chloride Catalysts: Dimethylformamide Solvents: Cyclohexane ;  rt → 20 °C; 0.5 h, 20 °C; 0.5 h, 20 °C
1.2 1 h, 20 °C; 20 °C → 85 °C; 3 - 5 h, 80 - 85 °C
1.3 Reagents: Sodium hydroxide Solvents: Water ;  1 h, pH 3 - 3.5, 10 - 15 °C
Reference
Synthesis of 4-(N-methyl, N-substituted) aminobenzaldehyde by improvement Vilsmeier reaction
Tong, Guo-tong; Yu, Tie-ming, Huaxue Yanjiu Yu Yingyong, 2007, 19(8), 946-948

Production Method 3

Reaction Conditions
1.1 Reagents: Triphosgene Catalysts: 1-Butyl-3-methylimidazolium tetrafluoroborate Solvents: 1-Butyl-3-methylimidazolium tetrafluoroborate ;  10 - 20 °C; 6 h, 90 - 100 °C
1.2 Reagents: Sodium hydroxide Solvents: Water ;  neutralized
Reference
Synthesis of N-substituted aminobenzaldehydes
, China, , ,

Production Method 4

Reaction Conditions
Reference
Preparation of 4-(N-β-cyanoethyl-N-methylamino)benzaldehyde as a dye intermediate
, German Democratic Republic, , ,

Production Method 5

Reaction Conditions
Reference
Chemistry of bis(2-cyanoethyl) derivatives of some aromatic amines. V. Preparation of some new tertiary aminobenzaldehydes and a study of some of their reactions
Jolly, V. S.; Ittyerah, P. I., Journal of the Indian Chemical Society, 1969, 46(11), 997-1002

Production Method 6

Reaction Conditions
Reference
Dichloro(dialkylamino)methane
, United Kingdom, , ,

3-[(4-formylphenyl)(methyl)amino]propanenitrile Raw materials

3-[(4-formylphenyl)(methyl)amino]propanenitrile Preparation Products

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