3D Mol Similar

MCULE-1418298943

Iupac Name：zinc;octadecanoate

CAS No.：557-05-1

Molecular Weight：632.33

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1. Names and Identifiers

1.1 Name: MCULE-1418298943
1.2 Synonyms: CHEMBL3455515 MOLPORT-020-067-505 n-(4-methoxy-3-methylbenzenesulfonyl)-2-(methoxymethyl)-1,3-thiazole-4-carboxamide Z854653968 ZINC65047656

1.3 CAS No.: 557-05-1

1.4 CID: 11178

1.5 Molecular Formula: C₂₁H₂₂ClN₃O₄S (isomer)

1.6 Inchi: InChI=1S/2C18H36O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2

1.7 InChkey: XOOUIPVCVHRTMJ-UHFFFAOYSA-L

1.8 Canonical Smiles: CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Zn+2]

1.9 Isomers Smiles: CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Zn+2]

2. Properties

3.1 Melting point: 128-130?°C(lit.)

3.1 Vapour pressure: 0 mm Hg (approx) (NIOSH, 2016)

3.1 Precise Quality: 630.456543

3.1 PSA: 37.30000

3.1 logP: 6.33000

3. Safety and Handling

4.1 Risk Statements: 37

4.1 Safety Statements: 22-26-36/37/39-38-24/25

4.1 Packing Group: Z01

4.1 RIDADR: 无资料?

4.1 WGK Germany: -

4.1 RTECS: ZH5200000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

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

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H400 Very toxic to aquatic life
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

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5. Computational chemical data

Molecular Weight：632.33g/mol
Molecular Formula：C_₂₁H_₂₂ClN_₃O_₄S
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：630.456552
Monoisotopic Mass：630.456552
Complexity：196
Rotatable Bond Count：30
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：80.3
Heavy Atom Count：41
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

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