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Home> Hot Product Listed S   > SCHEMBL1928460
117-43-1 structure

SCHEMBL1928460

Iupac Name:8-hydroxynaphthalene-1,6-disulfonic acid
CAS No.:117-43-1
Molecular Weight:304.287
Molecular Formula:C13H17NO4 (isomer)
Names and Identifiers
Synonyms

AKOS008949520 DA-42808 FT-0762375 propyl-2-nitrobenzoate ZINC35101572

Inchi
InChI=1S/C10H8O7S2/c11-8-5-7(18(12,13)14)4-6-2-1-3-9(10(6)8)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)
InChkey
XQAFHGXXHIZSGZ-UHFFFAOYSA-N
Canonical Smiles
C1=CC2=CC(=CC(=C2C(=C1)S(=O)(=O)O)O)S(=O)(=O)O
Properties
Refractive Index
1.725
Safety and Handling
HazardClass
8
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 117-43-1 EC: SCHEMBL1928460 ·ECHA C&L Inventory for CAS: CAS: 117-43-1 EC: SCHEMBL1928460
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:304.287g/mol
  • Molecular Formula:C13H17NO4
  • Compound Is Canonicalized:True
  • Exact Mass:303.971
  • Monoisotopic Mass:303.971
  • Complexity:527
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:146A^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: AAADccBwOABgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgQACAAADASA2AAwB8AAAoKA AiBCAHBCAEAgIAAIiBgGCIgIJiKCERKAcAAkwBEImAeAwLAOkAABhAAcAAAgAAMIADgAAAAAAAAA AA==
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