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Home> Hot Product Listed 5   > 5-[(4-iodo-3,5-dimethyl-1h-pyrazol-1-yl)methyl]furan-2-carboxylic acid
52831-04-6 structure

5-[(4-iodo-3,5-dimethyl-1h-pyrazol-1-yl)methyl]furan-2-carboxylic acid

Iupac Name:prop-2-enoic acid;prop-1-en-2-ylbenzene;styrene
CAS No.:52831-04-6
Molecular Weight:294.394
Molecular Formula:C21H22N4OS (isomer)
Names and Identifiers
Synonyms

5-((4-iodo-3,5-dimethyl-1h-pyrazol-1-yl)methyl)furan-2-carboxylic acid 5-[(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid AK518723 AKOS002657223 ALBB-004528 mfcd12026927 STK502128 ZINC20250160 zx-an004488

Inchi
InChI=1S/C9H10.C8H8.C3H4O2/c1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;1-2-3(4)5/h3-7H,1H2,2H3;2-7H,1H2;2H,1H2,(H,4,5)
InChkey
XIQGQTYUPQAUBV-UHFFFAOYSA-N
Canonical Smiles
CC(=C)C1=CC=CC=C1.C=CC1=CC=CC=C1.C=CC(=O)O
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:294.394g/mol
  • Molecular Formula:C21H22N4OS
  • Compound Is Canonicalized:True
  • Exact Mass:294.162
  • Monoisotopic Mass:294.162
  • Complexity:221
  • Rotatable Bond Count:3
  • 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:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADACAmAAyCIAAAgCI AiDSCAACAAAgAAAIiAAAAMgIJCKAERCAIAAggAAImIcAgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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