3D Mol Similar

PB278478436

Iupac Name：zinc;manganese(2+);N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate

CAS No.：8018-01-7

Molecular Weight：332.71

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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

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5. Computational chemical data

Molecular Weight：332.71g/mol
Molecular Formula：C_₂₅H_₂₀FN_₃O_₃
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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