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(E)-2-((trimethylsilyl)oxy)-3-pentenenitrile structure
(E)-2-((trimethylsilyl)oxy)-3-pentenenitrile structure

(E)-2-((trimethylsilyl)oxy)-3-pentenenitrile

Iupac Name:2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile
CAS No.:101831-37-2
Molecular Weight:407.635
1. Names and Identifiers
1.1 Name
(E)-2-((trimethylsilyl)oxy)-3-pentenenitrile
1.2 Synonyms

(E)-2-(Trimethylsilyloxy)-3-pentennitril (E)-2-(trimethylsilyloxy)pent-3-enenitrile (R,S)-2-Trimethylsilyloxy-(E)-3-pentenenitrile 2-((trimethylsilyl)oxy)-3-pentenenitrile 2-(trimethylsilyloxy)pent-3-enenitrile crotonaldehyde cyanohydrin trimethylsilyl ether

1.3 CAS No.
101831-37-2
1.4 CID
456389
1.5 Molecular Formula
C12H19NO (isomer)
1.6 Inchi
InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)
1.7 InChkey
ZSZFUDFOPOMEET-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl
1.9 Isomers Smiles
C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl
2. Properties
2.1 Melting Point
548
2.2 Refractive Index
1.701
3. Safety and Handling
3.1 Safety Statements
24/25
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:407.635g/mol
  • Molecular Formula:C12H19NO
  • Compound Is Canonicalized:True
  • Exact Mass:405.979
  • Monoisotopic Mass:405.979
  • Complexity:629
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:85.6A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccB7sAAGAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHgIYAAAADQrBmCQxwILAAAC4 BjVzUACSBAAhBwAeiAAAZoiIoCLBk5GEIAh4nSJIyC8QgMAOjAAAAAKBAAAYAAAABQIAAAAAAAAA AA==
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