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Home> Hot Product Listed Z   > ZINC36304021
603-61-2 structure

ZINC36304021

Iupac Name:3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CAS No.:603-61-2
Molecular Weight:316.265
Molecular Formula:C23H20N6O4S (isomer)
Names and Identifiers
Synonyms

AKOS009624077 n-(2-bromophenyl)oxan-4-amine

Inchi
InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
InChkey
FPLMIPQZHHQWHN-UHFFFAOYSA-N
Canonical Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Properties
Melting Point
265-268°C
Refractive Index
1.74
Safety and Handling
Risk Statements
22
Safety Statements
22-45
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 603-61-2 EC: ZINC36304021 ·ECHA C&L Inventory for CAS: CAS: 603-61-2 EC: ZINC36304021
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:316.265g/mol
  • Molecular Formula:C23H20N6O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.9
  • Exact Mass:316.058
  • Monoisotopic Mass:316.058
  • Complexity:503
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:116A^2
  • Heavy Atom Count:23
  • 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: AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCI AqBSAAICCAAkIAAIiAFGiMgNJzaGNRqCeWOl4BULuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAA AA==
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