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3-(2,3,4,5-tetramethoxyphenyl)prop-2-enal structure
3-(2,3,4,5-tetramethoxyphenyl)prop-2-enal structure

3-(2,3,4,5-tetramethoxyphenyl)prop-2-enal

Iupac Name:N-(2-formylphenyl)-4-methylbenzenesulfonamide
CAS No.:6590-65-4
Molecular Weight:275.322
1. Names and Identifiers
1.1 Name
3-(2,3,4,5-tetramethoxyphenyl)prop-2-enal
1.2 CAS No.
6590-65-4
1.3 CID
274241
1.4 Molecular Formula
C8H10OS (isomer)
1.5 Inchi
InChI=1S/C14H13NO3S/c1-11-6-8-13(9-7-11)19(17,18)15-14-5-3-2-4-12(14)10-16/h2-10,15H,1H3
1.6 InChkey
QLQGABDYGHEFOM-UHFFFAOYSA-N
1.7 Canonical Smiles
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C=O
1.8 Isomers Smiles
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C=O
2. 3D Conformer
3. Properties
3.1 Refractive Index
1.63
4. 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

5. Computational chemical data
  • Molecular Weight:275.322g/mol
  • Molecular Formula:C8H10OS
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.4
  • Exact Mass:275.062
  • Monoisotopic Mass:275.062
  • Complexity:393
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:71.6A^2
  • Heavy Atom Count:19
  • 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: AAADccByMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQQAAADAih2AIywYBAAAKI AixSwHDCABAkAgAIiBkAZMgIIDqAlZGAIYBgkAAIyccYiACOEAAAAAACAAAgAAAAAAQAAAAAAAAA AA==
7. Recommended Suppliers
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N-(2-formylphenyl)-4-methylbenzenesulfonamide
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 0 USD/Gram
  • Time: 2019/06/12
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4,4’-Dihydroxystilbene
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2015/08/27
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