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(S)-2-(3-chloropyrazin-2-ylamino)-1-((3aS,4S,6aR)-2,2-dimethyl-6-(trityloxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)ethanol structure
(S)-2-(3-chloropyrazin-2-ylamino)-1-((3aS,4S,6aR)-2,2-dimethyl-6-(trityloxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)ethanol structure

(S)-2-(3-chloropyrazin-2-ylamino)-1-((3aS,4S,6aR)-2,2-dimethyl-6-(trityloxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)ethanol

Iupac Name:4-chloro-3-(trifluoromethoxy)benzaldehyde
CAS No.:886499-59-8
Molecular Weight:224.563
1. Names and Identifiers
1.1 Name
(S)-2-(3-chloropyrazin-2-ylamino)-1-((3aS,4S,6aR)-2,2-dimethyl-6-(trityloxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)ethanol
1.2 CAS No.
886499-59-8
1.3 CID
17750790
1.4 Molecular Formula
AL4O9P3 (isomer)
1.5 Inchi
InChI=1S/C8H4ClF3O2/c9-6-2-1-5(4-13)3-7(6)14-8(10,11)12/h1-4H
1.6 InChkey
XOHOCMBXDFQWDF-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=C(C=C1C=O)OC(F)(F)F)Cl
1.8 Isomers Smiles
C1=CC(=C(C=C1C=O)OC(F)(F)F)Cl
2. 3D Conformer
3. Computational chemical data
  • Molecular Weight:224.563g/mol
  • Molecular Formula:AL4O9P3
  • Compound Is Canonicalized:True
  • Exact Mass:223.985
  • Monoisotopic Mass:223.985
  • Complexity:207
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:26.3A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • 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: AAADcYBwMYAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwIAAAAADAagmDIwBoAABACI AihSgAACCAAkJUAIiAEGC8gMJjOFNxqAMSAkwBEIqYeKyBCOBAABAAAACAAIAAIAAAAQAAAAAAAA AA==
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4-chloro-3-(trifluoromethoxy)benzaldehyde
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Benzaldehyde, 4-?chloro-?3-?(trifluoromethoxy)?-
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4-CHLORO-3-(TRIFLUOROMETHOXY)BENZALDEHYDE
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4-CHLORO-3-(TRIFLUOROMETHOXY)BENZALDEHYDE
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/11/25
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