1H-Imidazolium,1-[(2-hexenyloxy)methyl]-2-[(hydroxyimino)methyl]-3-methyl-, chloride, (?,E)-(9CI) structure

3D Mol Similar

1H-Imidazolium,1-[(2-hexenyloxy)methyl]-2-[(hydroxyimino)methyl]-3-methyl-, chloride, (?,E)-(9CI)

: Iupac Name：[(Z)-[1-[[(E)-hex-2-enoxy]methyl]-3-methylimidazol-2-ylidene]methyl]-
oxoazanium chloride; CAS No.: 117983-11-6; Molecular Weight：273.7591; Modify Date.: 2022-11-01 21:54

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 1H-Imidazolium,1-[(2-hexenyloxy)methyl]-2-[(hydroxyimino)methyl]-3-methyl-, chloride, (?,E)-(9CI); 1.2 Synonyms; [(Z)-[1-[[(E)-hex-2-enoxy]methyl]-3-methylimidazol-2-ylidene]methyl]-oxoazanium chloride 1-((2'(E)-Hexen-1'-yloxy)methyl)-2-((hydroxyimino)methyl)-3-methylimidazolium chloride 1H-Imidazolium, 1-((2-hexenyloxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride, (?,E)- AC1O5LP2 CHEMBL147422 LS-79790; View all

1.3 CAS No.: 117983-11-6

1.4 CID: 135705453

1.5 Molecular Formula: C12H20ClN3O2 (isomer)

1.6 Inchi: InChI=1S/C12H19N3O2.ClH/c1-3-4-5-6-9-17-11-15-8-7-14(2)12(15)10-13-16;/h5-8,10H,3-4,9,11H2,1-2H3;1H/b6-5+;

1.7 InChIkey: QDUUEDMQDSCAOJ-IPZCTEOASA-N

1.8 Canonical Smiles: CCCC=CCOCN1C=C[N+](=C1C=NO)C.[Cl-]

1.9 Isomers Smiles: CCC/C=C/COCN1C=C[N+](=C1/C=N/O)C.[Cl-]

2. Properties

2.1 Boiling point: 304.4°Cat760mmHg

2.1 Flash Point: 137.9°C

2.1 PSA: 48.52000

2.1 logP: 2.74450

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

4. Synthesis Route

117983-11-6Total: 2 Synthesis Route

928-95-0 70 Suppliers

117983-11-6

Literatures:
Bedford; Harris III; Howd; Goff; Koolpe; Petesch; Koplovitz; Sultan; Musallam Journal of Medicinal Chemistry, 1989 , vol. 32, # 2 p. 504 - 516
Yield: null

117983-49-0

20062-62-8 1 Suppliers

117983-11-6

Literatures:
Bedford; Harris III; Howd; Goff; Koolpe; Petesch; Koplovitz; Sultan; Musallam Journal of Medicinal Chemistry, 1989 , vol. 32, # 2 p. 504 - 516
Yield: ~82%

5. Precursor and Product

precursor:

928-95-0

117983-49-0

20062-62-8

6. Computational chemical data

Molecular Weight: 273.7591g/mol
Molecular Formula: C₁₂H₂₀ClN₃O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 273.1244046
Monoisotopic Mass: 273.1244046
Complexity: 256
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 50.6
Heavy Atom Count: 18
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 2
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADceBzMAAEAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAECAAACADhgwYvkBccFACgADJnZAAAgC0xEqAJSAAYMAiATAAAKQAYEAAIgAKIICIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Realated Product Infomation

23187-14-6 4-methyl-1H-imidazolium chloride

13474-25-4 3-methyl-1-vinyl-1H-imidazolium chloride

170727-00-1 3-Pyridinecarbonitrile,6-[(hydroxyimino)methyl]-(9CI)

52707-54-7 Benzonitrile, 4-[(E)-(hydroxyimino)methyl]- (9CI)

121180-90-3 2-Pyridinecarbonitrile,4-[(hydroxyimino)methyl]-(9CI)

49791-86-8 2-isopropyl-1-methyl-5-nitro-1H-imidazolium chloride

154312-63-7 1H-Imidazolium,3-(cyanomethyl)-1-methyl-, chloride (1:1)

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