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Home> Hot Product Listed S   > STOCK1N-44607
22338-67-6 structure

STOCK1N-44607

CAS No.:22338-67-6
Molecular Weight:300.442
Molecular Formula:C14H17NO4 (isomer)
Names and Identifiers
Synonyms

(2z)-2-(2,5-dimethoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate [(2z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate AC1LWSWM AKOS002220529 MOLPORT-002-521-124 STK923563 ZINC12859358

Inchi
InChI=1S/C20H28O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h6,14-15H,1,4-5,7-12H2,2-3H3,(H,21,22)/t14-,15-,18+,19+,20+/m0/s1
InChkey
RJIPNPHMQGDUBW-LGEIONFXSA-N
Canonical Smiles
CC12CCCC(C1CCC34C2=CCC(C3)C(=C)C4)(C)C(=O)O
Isomers Smiles
C[C@@]12CCC[C@@]([C@H]1CCC34C2=CCC(C3)C(=C)C4)(C)C(=O)O
Properties
Vapour
2.94E-09mmHg at 25°C
Refractive Index
1.566
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

Computational chemical data
  • Molecular Weight:300.442g/mol
  • Molecular Formula:C14H17NO4
  • Compound Is Canonicalized:True
  • Exact Mass:300.209
  • Monoisotopic Mass:300.209
  • Complexity:589
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:5
  • 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: AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAABAAAAADAAAAAGgAACAAADwCAgAACCAAAAgCI AiDSCAAAAAAgAAAACAEAAAgAABIAAQAAQAAEgAAIAAOIyOCPgAAAAAAAAACAAAQAACAAAQAAAAAA AA==
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