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Home> Hot Product Listed 3   > 3-Pyridinecarbonitrile, 6-acetyl- (9CI)
881674-56-2 structure

3-Pyridinecarbonitrile, 6-acetyl- (9CI)

Iupac Name:5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde
CAS No.:881674-56-2
Molecular Weight:189.189
Molecular Formula:C11H14 (isomer)
Names and Identifiers
Synonyms

3-Pyridinecarbonitrile, 6-acetyl- 6-acetylnicotinonitrile 6-ACETYLPYRIDINE-3-CARBONITRILE

Inchi
InChI=1S/C11H8FNO/c12-10-4-2-1-3-9(10)11-5-8(7-14)6-13-11/h1-7,13H
InChkey
MQULPEUCGKEHEG-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C(=C1)C2=CC(=CN2)C=O)F
Properties
Flash Point
164.3°C
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Takeda Ireland Limited 2015
more >
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

Computational chemical data
  • Molecular Weight:189.189g/mol
  • Molecular Formula:C11H14
  • Compound Is Canonicalized:True
  • Exact Mass:189.059
  • Monoisotopic Mass:189.059
  • Complexity:210
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:32.9A^2
  • Heavy Atom Count:14
  • 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: AAADccByIQAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwAQAAAADAjhng48gJLJkACo Azx3xACCgCA1AiAI2aE4ZNgIIPrAlZGEIYhgkADIyccciMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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