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Home> Hot Product Listed N   > [(N,N-DIMETHYLDITHIOCARBAMOYL)METHYL] METHYL CYANOCARBONIMIDODITHIOATE
103213-32-7 structure

[(N,N-DIMETHYLDITHIOCARBAMOYL)METHYL] METHYL CYANOCARBONIMIDODITHIOATE

Iupac Name:(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic
acid
CAS No.:103213-32-7
Molecular Weight:585.71134
Molecular Formula:C10H9N3OS2 (isomer)
Names and Identifiers
Synonyms

[(N,N-Dimethyldithiocarbamoyl)methyl] methyl

Inchi
InChI=1/C37H31NO4S/c39-35(40)34(38-36(41)42-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-43-37(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,38,41)(H,39,40)/t34-/m0/s1
Canonical Smiles
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCC(C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
Isomers Smiles
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC[C@@H](C(=O)O)NC(=O)OCC4C5=CC=
CC=C5C6=CC=CC=C46
Properties
Density
1.41
Melting Point
172-177℃
Vapour
1.68E-24mmHg at 25°C
Refractive Index
18 ° (C=1, THF)
Flash Point
°C
Alpha
16 o (C=1, THF)
HS Code
29309090
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S22;S24/25
Reach Info
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:585.71134g/mol
  • Molecular Formula:C10H9N3OS2
  • Exact Mass:585.197379
  • Monoisotopic Mass:585.197379
  • Complexity:841
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:101
  • Heavy Atom Count:43
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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