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Home> Hot Product Listed T   > T6628100
17951-19-8 structure

T6628100

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
Molecular Formula:C21H21N5O (isomer)
Names and Identifiers
Synonyms

MCULE-2532557196 MOLPORT-009-156-899 n-(2-methyl-1-phenylpropyl)-4-[(1h-1,2,4-triazol-1-yl)methyl]benzamide Z228160620

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
InChkey
RTDRYYULUYRTAN-UHFFFAOYSA-N
Canonical Smiles
COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3
Properties
Melting Point
240°
Vapour
1.93E-14mmHg at 25°C
Refractive Index
1.658
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:364.353g/mol
  • Molecular Formula:C21H21N5O
  • 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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