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3-(Aminomethyl)-4-cyano-5-(difluoromethyl)pyridine-2-carboxaldehyde structure
3-(Aminomethyl)-4-cyano-5-(difluoromethyl)pyridine-2-carboxaldehyde structure

3-(Aminomethyl)-4-cyano-5-(difluoromethyl)pyridine-2-carboxaldehyde

Iupac Name:ethenol
CAS No.:9002-89-5
Molecular Weight:44.053
1. Names and Identifiers
1.1 Name
3-(Aminomethyl)-4-cyano-5-(difluoromethyl)pyridine-2-carboxaldehyde
1.2 CAS No.
9002-89-5
1.3 CID
11199
1.4 Molecular Formula
C8H4BRF6NO (isomer)
1.5 Inchi
InChI=1S/C2H4O/c1-2-3/h2-3H,1H2
1.6 InChkey
IMROMDMJAWUWLK-UHFFFAOYSA-N
1.7 Canonical Smiles
C=CO
1.8 Isomers Smiles
C=CO
2. 3D Conformer
3. Properties
3.1 Melting Point
230-240℃
3.2 Refractive Index
1.3810 (estimate)
4. Safety and Handling
4.1 Risk Statements
23/24/25-36/38-39/23/24/25
4.2 Safety Statements
S24/25
4.3 PackingGroup
Z01
4.4 Transport
无资料?
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:44.053g/mol
  • Molecular Formula:C8H4BRF6NO
  • Compound Is Canonicalized:True
  • Exact Mass:44.026
  • Monoisotopic Mass:44.026
  • Complexity:10.3
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2A^2
  • Heavy Atom Count:3
  • 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: AAADcYBAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAIAAAAAAgCA AAACAAAAAAAAAAAIAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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