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Home> Hot Product Listed T   > T6604968
139968-49-3 structure

T6604968

Iupac Name:1-[(Z)-[2-(4-cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
CAS No.:139968-49-3
Molecular Weight:506.408
Molecular Formula:C16H21CLN6O (isomer)
Names and Identifiers
Synonyms

5-acetyl-n-[3-methyl-2-(morpholin-4-yl)butyl]thiophene-2-carboxamide MCULE-6713841868 MOLPORT-009-530-102 Z247536350

Inchi
InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21-
InChkey
MIFOMMKAVSCNKQ-HWIUFGAZSA-N
Canonical Smiles
C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N
Properties
Refractive Index
1.547
Safety and Handling
Transport
UN 3077 9 / PGIII
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H373 May cause damage to organs through prolonged or repeated exposure

H400 Very toxic to aquatic life

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

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:506.408g/mol
  • Molecular Formula:C16H21CLN6O
  • Compound Is Canonicalized:True
  • Exact Mass:506.118
  • Monoisotopic Mass:506.118
  • Complexity:806
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:86.5A^2
  • Heavy Atom Count:36
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7scAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwAYAAAADAyBmBAxxoLiBAC4 ByRiUACyCAAhIgAOiAA2bJiMpqLEsZuEMCh03BNI6C+wwMAOQEACAAAAAACAgAQAAAAAAAAAAAAA AA==
 
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