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Home> Encyclopedia >   /  Organic Intermediate  /  Inorganic Chemicals  /  Others  /  Pharmaceutical Intermediates  /  Other Chemicals
MCULE-1418298943 structure
MCULE-1418298943 structure

MCULE-1418298943

Iupac Name:zinc;octadecanoate
CAS No.:557-05-1
Molecular Weight:632.33
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

5. Computational chemical data
  • Molecular Weight:632.33g/mol
  • Molecular Formula:C21H22ClN3O4S
  • 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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