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90356-78-8 structure

N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropionamide

Iupac Name:N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
CAS No.:90356-78-8
EINECS(EC#): 618-533-8
Molecular Weight:398.376
Molecular Formula:C18H14F4N2O2S (isomer)
1. Names and Identifiers
1.1 Synonyms

4CH-009238 4'-cyano-3-(4-fluorophenylthio)-2-hydroxy-2-methyl-3'-trifluoromethylpropionanilide 4'-cyano-3-(4-fluorophenylthio)2-hydroxy-2-methyl-3'-trifluoromethylpropionanilide A10787 AC-17498 ak-78897 AN-9646 AX8016820 CC0201 CHEMBL171543 GCGWWKKSGPETMI-UHFFFAOYSA-N h-(4-cyano-3-trifluoromthylphenyl)-3-(4-flourophenylsulfanyl)-2-hydroxy-2-methylpropionamide I14-0763 MOLPORT-003-987-412 n-(4-cyano-3-(trifluoromethyl)phenyl)-3-(4-fluorophenylthio)-2-hydroxy-2-methylpropanamide n-[3-(trifluoromethyl)-4-cyanophenyl]-2-hydroxy-2-[(4-fluorophenylthio)methyl]propionamide n-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methyl-propanamide n-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenylthio)-2-hydroxy-2-methylpropanamide n-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluoro n-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfanyl]-2-hydroxy-2-methylpropanamide n-[4-cyano-3-(trifluoromethyl)-phenyl-]-3-[4-fluorophenylthio]-2-hydroxy-2-methyl-propionamide n-[4-cyano-3-trifluoromethyl-phenyl]-3-[4-fluorophenyl-thio]-2-hydroxy-2-methyl-propionamide propanamide, n-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methyl- Propanamide,N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methyl- Propanamide,N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methyl-,(?à)- RTR-028409 SC-24693 SCHEMBL899788 ST24031328 ST51053941 TL8005813 X-1371

1.2 Inchi
InChI=1S/C18H14F4N2O2S/c1-17(26,10-27-14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
1.3 InChkey
GCGWWKKSGPETMI-UHFFFAOYSA-N
1.4 Canonical Smiles
CC(CSC1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
2. 3D Conformer
3. Properties
3.1 Appearance
Off-white crystalline powder
3.2 Density
1.43
3.3 Boiling Point
565.588 °C at 760 mmHg
3.4 Refractive Index
1.585
3.5 Flash Point
295.857 °C
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1B

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H401 Toxic to aquatic life

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

7. Computational chemical data
  • Molecular Weight:398.376g/mol
  • Molecular Formula:C18H14F4N2O2S
  • Compound Is Canonicalized:True
  • Exact Mass:398.071
  • Monoisotopic Mass:398.071
  • Complexity:571
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:98.4A^2
  • Heavy Atom Count:27
  • 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: AAADccB7McBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwQQCAAADEyF2BiywYLAAgiY BiVSUAKiAAAhChAIiBlAZIgKoCLgkZGEIAhglAD4yA8QgIAOiAAAQAAQAAAQAACAACAAAAAAAAAA AA==
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