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Cyclopropanecarbonitrile, 2-acetyl-2-chloro- structure
Cyclopropanecarbonitrile, 2-acetyl-2-chloro- structure

Cyclopropanecarbonitrile, 2-acetyl-2-chloro-

Iupac Name:1,3-diazinane-2,4,6-trione
CAS No.:67-52-7
Molecular Weight:128.08600
1. Names and Identifiers
1.1 Name
Cyclopropanecarbonitrile, 2-acetyl-2-chloro-
1.2 CAS No.
67-52-7
1.3 CID
6211
1.4 Molecular Formula
C29H29NOP?BR (isomer)
1.5 Inchi
InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
1.6 InChkey
HNYOPLTXPVRDBG-UHFFFAOYSA-N
1.7 Canonical Smiles
C1C(=O)NC(=O)NC1=O
1.8 Isomers Smiles
C1C(=O)NC(=O)NC1=O
2. 3D Conformer
3. Properties
3.1 Melting Point
248-252°C (dec.)(lit.)
3.2 Refractive Index
1.581
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S24/25
4.3 Transport
25kgs
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:128.08600g/mol
  • Molecular Formula:C29H29NOP?BR
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.5
  • Exact Mass:128.022
  • Monoisotopic Mass:128.022
  • Complexity:168
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:75.3A^2
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAACACBgAABAALAAAAI AAEQEAAAAAAAAAAAAAEAAACAAAgIQAAEAAAIFSIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
8. Question & Answer
  • Recently, I have encountered two different accounts explaining the origins of the name "barbituric acid". Both accounts do mention that the name of this compound was given by the famous organic chemist Adolf von Baeyer. Li mentions that von Baeyer named the compound after his girlfriend at the time...
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