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Home> Hot Product Listed 1   > 1H-Pyrazole-3-carboxylicacid, 5-[4-(trifluoromethyl)phenyl]-, ethyl ester
58-22-0 structure

1H-Pyrazole-3-carboxylicacid, 5-[4-(trifluoromethyl)phenyl]-, ethyl ester

Iupac Name:(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CAS No.:58-22-0
Molecular Weight:288.431
Molecular Formula:C19H15F3N2O2S (isomer)
Names and Identifiers
Synonyms

3-(4-trifluoromethylphenyl)-1h-pyrazole-5-carboxylic acid ethyl ester 3-[4-(TRIFLUOROMETHYL)PHENYL]-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER 5-(4-trifluoromethyl-phenyl)-1h-pyrazole-3-carboxylic acid ethyl ester AJ-84352 AK140757 AKOS022172908 AX8266440 CJ-17822 CTK5C0342 DTXSID80672249 ethyl 3-(4-(trifluoromethyl)phenyl)-1h-pyrazole-5-carboxylate ethyl 3-(4-trifluoromethylphenyl)-1h-pyrazol-5-carboxylate ethyl 3-[4-(trifluoromethyl)phenyl]-1h-pyrazole-5-carboxylate ethyl 5-[4-(trifluoromethyl)phenyl]-1h-pyrazole-3-carboxylate ethyl 5-[4-(trifluoromethyl)phenyl]-2h-pyrazole-3-carboxylate ethyl-3-(4trifluoromethylphenyl)pyrazole-5-carboxylate Ethyl5-(4-Trifluoromethylphenyl)-1H-pyrazole-3-carboxylate HE371221 KS-00001NFV mfcd09749421 MOLPORT-009-678-800 SCHEMBL4090739 UFCMHAIKTZLMJW-UHFFFAOYSA-N X-3850 ZINC31776898

Inchi
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
InChkey
MUMGGOZAMZWBJJ-DYKIIFRCSA-N
Canonical Smiles
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C
Properties
Melting Point
153-157℃
Refractive Index
1.56
Alpha
101 o (C=1, DIOXANE 25 oC)
Safety and Handling
Risk Statements
R40
Safety Statements
S24/25
HazardClass
4.1
PackingGroup
II; III
Transport
5kgs
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  
FULL INDIVIDUAL 0_10 view >
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Aspen Oss BV 2012
Bayer AG 2012
Bayer AG 2012
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 2

Reproductive toxicity, Category 1A

Reproductive toxicity, Additional category for effects on or via lactation

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

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

H362 May cause harm to breast-fed children

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

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

P263 Avoid contact during pregnancy and while nursing.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:288.431g/mol
  • Molecular Formula:C19H15F3N2O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.3
  • Exact Mass:288.209
  • Monoisotopic Mass:288.209
  • Complexity:508
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:6
  • 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: AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCI AqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAIAADAAA AA==
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  • Tel:86-571-85829152
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