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Home> Encyclopedia > Hot Product Listed 5   > 5-Pyrimidinecarboxylicacid, 2-(methylthio)-4-phenoxy-, ethyl ester
7757-82-6 structure

5-Pyrimidinecarboxylicacid, 2-(methylthio)-4-phenoxy-, ethyl ester

Iupac Name:disodium;sulfate
CAS No.:7757-82-6
Molecular Weight:142.04200
Molecular Formula:C9H13BR (isomer)
Names and Identifiers
Synonyms

AC1L6OPV DTXSID10304288 ethyl 2-methylsulfanyl-4-phenoxypyrimidine-5-carboxylate HE214840 NSC 165301 nsc165301

Inchi
InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2
InChkey
PMZURENOXWZQFD-UHFFFAOYSA-L
Canonical Smiles
[O-]S(=O)(=O)[O-].[Na+].[Na+]
Isomers Smiles
[O-]S(=O)(=O)[O-].[Na+].[Na+]
Properties
Density
1.42
Melting Point
884°C(lit.)
Boiling Point
620.4°Cat760mmHg
Vapour
3.35E-05mmHg at 25°C
Refractive Index
1.484
Flash Point
°C
HS Code
2833190000
Safety and Handling
Risk Statements
R36
Safety Statements
S24/25
Transport
无资料 
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:142.04200g/mol
  • Molecular Formula:C9H13BR
  • Compound Is Canonicalized:True
  • Exact Mass:141.931
  • Monoisotopic Mass:141.931
  • Complexity:62.2
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:88.6A^2
  • Heavy Atom Count:7
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcQAAODBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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