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Home> Encyclopedia > Hot Product Listed 2   > 2-Piperazinone,1-[4-(trifluoromethoxy)phenyl]-, hydrochloride (1:1)
10418-03-8 structure

2-Piperazinone,1-[4-(trifluoromethoxy)phenyl]-, hydrochloride (1:1)

Iupac Name:(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
CAS No.:10418-03-8
Molecular Weight:328.49200
Molecular Formula:C50H66O6 (isomer)
Names and Identifiers
Synonyms

1-(4-(trifluoromethoxy)phenyl) piperazin-2-one hcl 1-(4-(trifluoromethoxy)phenyl) piperazin-2-one hydrochloride 1-(4-(trifluoromethoxy)phenyl)piperazin-2-one hydrochloride 1-(4-trifluoromethoxy-phenyl)-piperazin-2-one hydrochloride 1-[4-(trifluoromethoxy)phenyl]-2-piperazinone hydrochloride 1-[4-(trifluoromethoxy)phenyl]piperazin-2-one hydrochloride 1-[4-(trifluoromethoxy)phenyl]piperazin-2-one--hydrogen chloride (1/1) 1-[4-(trifluoromethyloxy)phenyl]piperazin-2-one hydrochloride 2-piperazinone,1-[4-(trifluoromethoxy)phenyl]-,hydrochloride(1:1) 4539AH A818595 acm267659712 AK153700 AKOS024260417 AX8028220 DTXSID20695795 F2167-4436 HKEVKJNOHPGMOQ-UHFFFAOYSA-N K-6880 KB-122971 mfcd06658518 Piperazinone,1-[4-(trifluoromethoxy)phenyl]-, monohydrochloride (9CI)

Inchi
InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1
InChkey
LKAJKIOFIWVMDJ-IYRCEVNGSA-N
Canonical Smiles
CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5=C(C4)NN=C5)C
Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C
Properties
Melting Point
242ºC
Boiling Point
326.2°C at 760 mmHg
Vapour
1.89E-10mmHg at 25°C
Refractive Index
34 ° (C=0.4, CHCl3)
Flash Point
139.527 °C
Alpha
34 o
HS Code
29372900
Safety and Handling
Risk Statements
R63
Safety Statements
53-22-36/37/39-36-26
Transport
UN2252 - class 3 - PG 2 - 1,2-Dimethoxyethane solution
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

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.

Response

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

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:328.49200g/mol
  • Molecular Formula:C50H66O6
  • Compound Is Canonicalized:True
  • Exact Mass:328.251
  • Monoisotopic Mass:328.251
  • Complexity:538
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:48.9A^2
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:7
  • 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: AAADcfB7IAAAAAAAAAAAAAAAAAAAAeIAAAAwYMAAAAAAAHjBgAAAHgAYCAAAD0zBngQugJBjAgCi AxRnQACQBAAggAAQOSAwRBgAIIIA0cCAxABkmAAISAOQwPAPgAAAAAAAAACQAASAACQAAYAADAAA AA==
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