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PB278478436 structure
PB278478436 structure

PB278478436

Iupac Name:zinc;manganese(2+);N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
CAS No.:8018-01-7
Molecular Weight:332.71
1. Names and Identifiers
1.1 Name
PB278478436
1.2 Synonyms

3-[4-(2,6-dimethylmorpholin-4-yl)-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione MCULE-6115081699 MOLPORT-020-165-302 Z88272315

1.3 CAS No.
8018-01-7
1.4 CID
3034368
1.5 Molecular Formula
C25H20FN3O3 (isomer)
1.6 Inchi
InChI=1S/2C4H8N2S4.Mn.Zn/c2*7-3(8)5-1-2-6-4(9)10;;/h2*1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;;2*+2/p-4
1.7 InChkey
CHNQZRKUZPNOOH-UHFFFAOYSA-J
1.8 Canonical Smiles
C(CNC(=S)[S-])NC(=S)[S-].C(CNC(=S)[S-])NC(=S)[S-].[Mn+2].[Zn+2]
1.9 Isomers Smiles
C(CNC(=S)[S-])NC(=S)[S-].C(CNC(=S)[S-])NC(=S)[S-].[Mn+2].[Zn+2]
2. Properties
3.1 Melting point
192-194°C
3.1 Vapour pressure
9.8X10-8 mm Hg at 25 °C
3.1 Precise Quality
538.749939
3.1 PSA
88.24000
3.1 logP
0.60850
3. Safety and Handling
4.1 Symbol
GHS07, GHS08, GHS09
4.1 Signal Word
Warning
4.1 Risk Statements
37-43-50-63
4.1 Safety Statements
8-24/25-46-61-36/37
4.1 Packing Group
III
4.1 Hazard Class
9
4.1 Hazard Declaration
H317-H335-H361d-H410
4.1 RIDADR
UN 2210
4.1 Caution Statement
P201-P273-P280-P308 + P313-P333 + P313-P501
4.1 RTECS
ZB3200000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H400 Very toxic to aquatic life

H361d

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P391 Collect spillage.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:332.71g/mol
  • Molecular Formula:C25H20FN3O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:538.749951
  • Monoisotopic Mass:538.749951
  • Complexity:108
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:181
  • Heavy Atom Count:22
  • 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:4
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