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Home> Hot Product Listed 2   > 2,4,6-Cycloheptatrien-1-one,3-[(2,5-dihydroxyphenyl)(4-methoxyphenyl)methyl]-2-hydroxy-6-(1-methylet...
1300-72-7 structure

2,4,6-Cycloheptatrien-1-one,3-[(2,5-dihydroxyphenyl)(4-methoxyphenyl)methyl]-2-hydroxy-6-(1-methylethyl)-

Iupac Name:sodium;3,4-dimethylbenzenesulfonate
CAS No.:1300-72-7
Molecular Weight:208.207
Molecular Formula:C2H3O2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C8H10O3S.Na/c1-6-3-4-8(5-7(6)2)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);/q;+1/p-1
InChkey
QUCDWLYKDRVKMI-UHFFFAOYSA-M
Canonical Smiles
CC1=C(C=C(C=C1)S(=O)(=O)[O-])C.[Na+]
Properties
Melting Point
27℃
Refractive Index
n20/D 1.405
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S36
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:208.207g/mol
  • Molecular Formula:C2H3O2
  • Compound Is Canonicalized:True
  • Exact Mass:208.017
  • Monoisotopic Mass:208.017
  • Complexity:245
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:65.6A^2
  • Heavy Atom Count:13
  • 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: AAADccBwMCBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQAAAAADACAWAAyAYAAAAKA AiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgIAOkAAAgAAQAAAgAAEAACAAAAAAAAAA AA==
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