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Home> Hot Product Listed M   > mfcd13153117
7681-93-8 structure

mfcd13153117

CAS No.:7681-93-8
Molecular Weight:665.733
Molecular Formula:C24H21N5O4S2 (isomer)
Names and Identifiers
Synonyms

(2,4-dichlorophenyl)(quinolin-3-yl)methanone 3-(2,4-dichlorobenzoyl)quinoline AK418320 AKOS016019194 ZINC45028965

Inchi
InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1
InChkey
NCXMLFZGDNKEPB-FFPOYIOWSA-N
Canonical Smiles
CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O
Isomers Smiles
C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C
[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)O)OC4[C@H]([C@H]([C@@H]([C@H]
(O4)C)O)N)O
Properties
Melting Point
2000 °C
Refractive Index
1.62
Safety and Handling
Risk Statements
R22
Safety Statements
S24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 7681-93-8 EC: mfcd13153117 ·ECHA C&L Inventory for CAS: CAS: 7681-93-8 EC: mfcd13153117
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:665.733g/mol
  • Molecular Formula:C24H21N5O4S2
  • Compound Is Canonicalized:True
  • Exact Mass:665.305
  • Monoisotopic Mass:665.305
  • Complexity:1220
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:7
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:231A^2
  • Heavy Atom Count:47
  • Defined Atom Stereocenter Count:14
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:5
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB+PAAAAAAAAAAAAAAAEgAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAADTzxgAcCCABABgCI ACDSCAAAAAAgAAAICIEAAEgbFBYAoQAiUAAH8AAPoYPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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