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Home> Hot Product Listed E   > Ethanone, 1-[3-azido-4-[(2-methoxyphenyl)thio]phenyl]-
84989-41-3 structure

Ethanone, 1-[3-azido-4-[(2-methoxyphenyl)thio]phenyl]-

Iupac Name:(4Z)-4-pentadecylidene-3-tetradecyloxetan-2-one
CAS No.:84989-41-3
Molecular Weight:476.8176
Molecular Formula:C11H23CLN2OS (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C32H60O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30(32(33)34-31)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3/b31-29-
InChkey
BKSVJFGDPOUPBY-YCNYHXFESA-N
Canonical Smiles
CCCCCCCCCCCCCCC=C1C(C(=O)O1)CCCCCCCCCCCCCC
Isomers Smiles
CCCCCCCCCCCCCC/C=C\1/C(C(=O)O1)CCCCCCCCCCCCCC
Properties
Refractive Index
1.488
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 10000_100000 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Akzo Nobel Pulp and Performance Chemicals AB 2010
Kemira Oyj 2010
Mare S.p.A. 2010
more >
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:476.8176g/mol
  • Molecular Formula:C11H23CLN2OS
  • Compound Is Canonicalized:True
  • Exact Mass:476.459
  • Monoisotopic Mass:476.459
  • Complexity:481
  • Rotatable Bond Count:26
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB8MAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACCAAABACI ACDSCAAACAAgIAAACAEAAAgAABYAAQAAAAAE4AAIAAOIyOCMAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
 
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