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Home> Hot Product Listed E   > EU-0091220
1628-29-1 structure

EU-0091220

Iupac Name:1-phenothiazin-10-ylethanone
CAS No.:1628-29-1
Molecular Weight:241.308
Molecular Formula:C12H5CLF4N2O2 (isomer)
Names and Identifiers
Synonyms

1-(tert-butyl)-3-methyl-4-(phenylsulfonyl)-1h-pyrazol-5-yl 3-methylbutanoate 1-tert-butyl-3-methyl-4-(phenylsulfonyl)-1h-pyrazol-5-yl 3-methylbutanoate AKOS001797482 CCG-27914 CHEMBL1505928 F0605-0013 HMS2852A13 MLS001197565 MOLPORT-003-032-164 smr000559919 ZINC4907416

Inchi
InChI=1S/C14H11NOS/c1-10(16)15-11-6-2-4-8-13(11)17-14-9-5-3-7-12(14)15/h2-9H,1H3
InChkey
DNVNQWUERFZASD-UHFFFAOYSA-N
Canonical Smiles
CC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31
Properties
Vapour
5.01E-09mmHg at 25°C
Refractive Index
1.669
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:241.308g/mol
  • Molecular Formula:C12H5CLF4N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:241.056
  • Monoisotopic Mass:241.056
  • Complexity:285
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:45.6A^2
  • Heavy Atom Count:17
  • 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: AAADccByIABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgQAAAAACAiB0AAywYMAAAiI ACVSUACCAAAhChAIiBwAZIgIIGLgkZGEIAhghADoyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAA AA==
 
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