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9,10-Anthracenedione, 2-ethyltetrahydro- structure
9,10-Anthracenedione, 2-ethyltetrahydro- structure

9,10-Anthracenedione, 2-ethyltetrahydro-

Iupac Name:1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
CAS No.:11041-94-4
Molecular Weight:307.774
1. Names and Identifiers
1.1 Name
9,10-Anthracenedione, 2-ethyltetrahydro-
1.2 Synonyms

1,2,3,4-Tetrahydro-2-ethylanthraquinone 28555-16-0 2-ethyl-1,2,3,4-tetrahydroanthracene-9,10-dione 2-ethyl-1,2,3,4-tetrahydroanthraquinone 52651-49-7 9,10-Anthracenedione, 2-ethyltetrahydro- CTK0J1969 NSC17553

1.3 CAS No.
11041-94-4
1.4 CID
165901
1.5 Molecular Formula
C18H20O3S (isomer)
1.6 Inchi
InChI=1S/C16H17NO3.ClH/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14;/h1-4,8-9,14,17-20H,5-7H2;1H
1.7 InChkey
SWWQQSDRUYSMAR-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O.Cl
1.9 Isomers Smiles
C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O.Cl
2. Properties
2.1 Vapour
1.56E-11mmHg at 25°C
3. 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

4. Computational chemical data
  • Molecular Weight:307.774g/mol
  • Molecular Formula:C18H20O3S
  • Compound Is Canonicalized:True
  • Exact Mass:307.098
  • Monoisotopic Mass:307.098
  • Complexity:317
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:72.7A^2
  • Heavy Atom Count:21
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAQCAAADCzBmAQwBoLAAgCA AiBCAACCAAAgIAAIiIAOjIgJJiKCkROEcAlk0BGJmAew0PMOoAABAAAQQABAAAIAACCAAAAAAAAA AA==
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