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Home> Hot Product Listed T   > T6525248
117620-87-8 structure

T6525248

Iupac Name:3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CAS No.:117620-87-8
Molecular Weight:336.343
Molecular Formula:C11H15NO5S2 (isomer)
Names and Identifiers
Synonyms

MCULE-8027884851 MOLPORT-009-154-897 n-[3-(2-methylmorpholin-4-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide Z225760328

Inchi
InChI=1S/C20H16O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,24H,8-9H2,1-2H3
InChkey
XZLGWJORNHETKI-UHFFFAOYSA-N
Canonical Smiles
CC1(CC2=C(C(=O)C1)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4OC)O
Properties
Melting Point
169-170℃
Vapour
1.89E-14mmHg at 25°C
Refractive Index
1.652
Safety and Handling
Risk Statements
22-50
Safety Statements
61
Transport
UN 3077 9 / PGIII
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:336.343g/mol
  • Molecular Formula:C11H15NO5S2
  • Compound Is Canonicalized:True
  • Exact Mass:336.1
  • Monoisotopic Mass:336.1
  • Complexity:613
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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