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Home> Hot Product Listed 5   > 5-chloro-2-(3-fluorophenyl)isonicotinic acid
55268-74-1 structure

5-chloro-2-(3-fluorophenyl)isonicotinic acid

Iupac Name:2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CAS No.:55268-74-1
Molecular Weight:312.413
Molecular Formula:C16H13FN4O2S (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
InChkey
FSVJFNAIGNNGKK-UHFFFAOYSA-N
Canonical Smiles
C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2
Properties
Melting Point
136℃~142oC
Safety and Handling
Risk Statements
R11
Safety Statements
16-26-36/37/39-45
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:312.413g/mol
  • Molecular Formula:C16H13FN4O2S
  • Compound Is Canonicalized:True
  • Exact Mass:312.184
  • Monoisotopic Mass:312.184
  • Complexity:472
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.6A^2
  • Heavy Atom Count:23
  • 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: AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxAAAAHgAAAAAADSjBmAQwAIMAAACI AiFSEACCAAAgAAAIiAGIBIgIYDKAkTGUIAhghgCIiAcYiICOgAAAAAAQAAAAAAAAACAAAAAAAAAA AA==
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Recommended Suppliers
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  • Tel:86-21-33758180
  • Fax:86-21-51685790
  • Tel:86-571-86820258
  • Fax:86-571-86821328
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:0086-571-86722205
  • Fax:0086-571-86722205
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  • Fax:+86-0592-5567629
  • Tel:86-27-13667132959
  • Fax:86-27-13667132919
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  • Tel:86-571-87396430
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