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Home> Hot Product Listed T   > T5487452
153602-57-4 structure

T5487452

Iupac Name:2-(3-formyl-1H-pyrrol-2-yl)acetic acid
CAS No.:153602-57-4
Molecular Weight:153.137
Molecular Formula:C20H18O4 (isomer)
Names and Identifiers
Synonyms

4-benzyl-1-[(6-nitro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]piperidine MCULE-3244409072 MOLPORT-009-035-956 Z54747731 ZINC16694749

Inchi
InChI=1S/C7H7NO3/c9-4-5-1-2-8-6(5)3-7(10)11/h1-2,4,8H,3H2,(H,10,11)
InChkey
XYCTVJPJRBNDNE-UHFFFAOYSA-N
Canonical Smiles
C1=CNC(=C1C=O)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:153.137g/mol
  • Molecular Formula:C20H18O4
  • Compound Is Canonicalized:True
  • Exact Mass:153.043
  • Monoisotopic Mass:153.043
  • Complexity:169
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:70.2A^2
  • Heavy Atom Count:11
  • 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: AAADcYBiMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAADAjhngY8iJLJkgCo Azz3zACCgCA1AiAI2aE4ZNgIIPrAlZGEQYhm0AHIycecTgAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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