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Home> Hot Product Listed T   > T6652632
90-46-0 structure

T6652632

Iupac Name:9H-xanthen-9-ol
CAS No.:90-46-0
Molecular Weight:198.221
Molecular Formula:C15H19N3O4S (isomer)
Names and Identifiers
Synonyms

5-chloro-2-fluoro-n-[2-(pyrrolidin-1-yl)propyl]benzamide AKOS016787397 CHEMBL3459855 MCULE-6945148857 MOLPORT-009-048-235 Z403708534

Inchi
InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H
InChkey
JFRMYMMIJXLMBB-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)O
Properties
Melting Point
124-127℃
Refractive Index
1.661
Safety and Handling
Risk Statements
R11
Safety Statements
S24/25
Transport
UN 1230
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 90-46-0 EC: T6652632 ·ECHA C&L Inventory for CAS: CAS: 90-46-0 EC: T6652632
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:198.221g/mol
  • Molecular Formula:C15H19N3O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.9
  • Exact Mass:198.068
  • Monoisotopic Mass:198.068
  • Complexity:207
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:29.5A^2
  • Heavy Atom Count:15
  • 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCA AiBCAAACCAAgIAAIiAAGCIgMNyKEMRqCeCClwBEIuAeAwOAOAAAAAAAIAAAAAAAAABAAAAAAAAAA AA==
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