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Home> Hot Product Listed S   > SCHEMBL5209762
14726-36-4 structure

SCHEMBL5209762

Iupac Name:zinc;N,N-dibenzylcarbamodithioate
CAS No.:14726-36-4
Molecular Weight:610.188
Molecular Formula:C12H8N2O3 (isomer)
Names and Identifiers
Synonyms

methyl 3-(3-bromopropoxy)mandelate

Inchi
InChI=1S/2C15H15NS2.Zn/c2*17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h2*1-10H,11-12H2,(H,17,18);/q;;+2/p-2
InChkey
AUMBZPPBWALQRO-UHFFFAOYSA-L
Canonical Smiles
C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=S)[S-].C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=S)[S-].[Zn+2]
Properties
Melting Point
183-188℃
Vapour
7.06E-07mmHg at 25°C
HS Code
29302000
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S24/25
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 1000_10000 view >
Registered companies:
Registrant / Supplier details Latest dossier received
MLPC International 2013
Performance Additives Italy S.p.A. 2010
REACH24H CONSULTING GROUP 2016
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:610.188g/mol
  • Molecular Formula:C12H8N2O3
  • Compound Is Canonicalized:True
  • Exact Mass:608.043
  • Monoisotopic Mass:608.043
  • Complexity:230
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:72.7A^2
  • Heavy Atom Count:37
  • 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:3
  • CACTVS Substructure Key Fingerprint: AAADceB7AABwAAACAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABVAAAHAQAAAAADADBGAQwAIMAAACE AiBCAACCAAAgAAgIiAAIBIgIICKAkRGEIAhggACIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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