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3-(tert-butyldiphenylsilyloxy)phenyl acetate structure
3-(tert-butyldiphenylsilyloxy)phenyl acetate structure

3-(tert-butyldiphenylsilyloxy)phenyl acetate

Iupac Name:2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CAS No.:1242281-36-2
Molecular Weight:437.595
1. Names and Identifiers
1.1 Name
3-(tert-butyldiphenylsilyloxy)phenyl acetate
1.2 CAS No.
1242281-36-2
1.3 CID
49849740
1.4 Molecular Formula
C9H7BRF3NO (isomer)
1.5 Inchi
InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)/i1D3,2D2,3D2,10D2
1.6 InChkey
YOSHYTLCDANDAN-SCEJKDAXSA-N
1.7 Canonical Smiles
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
1.8 Isomers Smiles
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
2. 3D Conformer
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:437.595g/mol
  • Molecular Formula:C9H7BRF3NO
  • Compound Is Canonicalized:True
  • Exact Mass:437.289
  • Monoisotopic Mass:437.289
  • Complexity:682
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:87.1A^2
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:9
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7oAAAAAAAAAAAAAAAAAAAAeIEAAAwYAAAAAAAAAAB0AAAHgAYAAAADIjBmwQzEIcCAACq AiNyNACCAAMgAAAdqCG4BJgIYLKAmRGUIAhghgCIiAcYiMAOwAAAAAAQAACAAAAAACAAAAAAAAAA AA==
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