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Home> Hot Product Listed T   > T6796715
74319-87-2 structure

T6796715

Iupac Name:sodium;2-amino-4,5-dimethylbenzenesulfonate
CAS No.:74319-87-2
Molecular Weight:223.222
Molecular Formula:C18H11BRF3N5S (isomer)
Names and Identifiers
Synonyms

5-chloro-n-[(1h-pyrazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide AKOS009840464 MCULE-5160864519 MOLPORT-009-556-573 Z445098812

Inchi
InChI=1S/C8H11NO3S.Na/c1-5-3-7(9)8(4-6(5)2)13(10,11)12;/h3-4H,9H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChkey
AVDSLMKFVMYSHK-UHFFFAOYSA-M
Canonical Smiles
CC1=CC(=C(C=C1C)S(=O)(=O)[O-])N.[Na+]
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:223.222g/mol
  • Molecular Formula:C18H11BRF3N5S
  • Compound Is Canonicalized:True
  • Exact Mass:223.028
  • Monoisotopic Mass:223.028
  • Complexity:275
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:91.6A^2
  • Heavy Atom Count:14
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADccByMCBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQQAAAADAiBWAAywYBAAAKA AiRCQHDCAEAgAgAAiBwAZIgIICKAkZGAIABgkAAIyAcQgIAOmAAAwAAQAQAwAAGAACACAAAAAAAA AA==
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