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1,3-Cyclohexanedione,2-[[(4-methoxyphenyl)amino]methylene]-5,5-dimethyl- structure
1,3-Cyclohexanedione,2-[[(4-methoxyphenyl)amino]methylene]-5,5-dimethyl- structure

1,3-Cyclohexanedione,2-[[(4-methoxyphenyl)amino]methylene]-5,5-dimethyl-

Iupac Name:4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CAS No.:17951-19-8
Molecular Weight:364.353
1. Names and Identifiers
1.1 Name
1,3-Cyclohexanedione,2-[[(4-methoxyphenyl)amino]methylene]-5,5-dimethyl-
1.2 Synonyms

2-[(4-methoxyanilino)methylidene]-5,5-dimethylcyclohexane-1,3-dione 2-[(4-Methoxy-phenylamino)-methylene]-5,5-dimethyl-cyclohexane-1,3-dione 2-[(4-Methoxyphenylamino)methylene]-5,5-dimethylcyclohexane-1,3-dione 2-{[(4-methoxyphenyl)amino]methylene}-5,5-dimethyl-1,3-cyclohexanedione 2-{[(4-methoxyphenyl)amino]methylene}-5,5-dimethylcyclohexane-1,3-dione 2-{[(4-methoxyphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione 62370-46-1 AKOS000500253 ARONIS013013 CHEMBL1320472 HMS2296N10 KS-000043S8 MCULE-2629941572 MLS000104302 SMR000054237 SR-01000492353 SR-01000492353-1 STK871943 ZINC190146

1.3 CAS No.
17951-19-8
1.4 CID
442882
1.5 Molecular Formula
C20H20CLNO4 (isomer)
1.6 Inchi
InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3
1.7 InChkey
RTDRYYULUYRTAN-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3
1.9 Isomers Smiles
COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3
2. Properties
2.1 Melting Point
240°
2.2 Vapour
1.93E-14mmHg at 25°C
2.3 Refractive Index
1.658
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:364.353g/mol
  • Molecular Formula:C20H20CLNO4
  • Compound Is Canonicalized:True
  • Exact Mass:364.095
  • Monoisotopic Mass:364.095
  • Complexity:567
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:63.2A^2
  • Heavy Atom Count:27
  • 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: AAADceB4OAAAAAAAAAAAAAAAAAAAASJAAAAwYMAAAAAAAEjBVAAAGgAAAAAADASgmAMyDsAABACI AiDSCAACCAAkIAAIiAEGiMgdJjKENRqiMSIkwBEOqQeKyPCO4AADAAAQQADAAAYAACCAAAAAAAAA AA==
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