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Pyrimidine, 2,4,6-trichloro-5-(methylthio)- structure
Pyrimidine, 2,4,6-trichloro-5-(methylthio)- structure

Pyrimidine, 2,4,6-trichloro-5-(methylthio)-

Iupac Name:(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
CAS No.:502-65-8
Molecular Weight:536.888
1. Names and Identifiers
1.1 Name
Pyrimidine, 2,4,6-trichloro-5-(methylthio)-
1.2 Synonyms

2,4,6-trichloro-5-(methylthio)-Pyrimidine

1.3 CAS No.
502-65-8
1.4 CID
446925
1.5 Molecular Formula
C10H12FNO4S (isomer)
1.6 Inchi
InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
1.7 InChkey
OAIJSZIZWZSQBC-GYZMGTAESA-N
1.8 Canonical Smiles
CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C
1.9 Isomers Smiles
CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C
2. 3D Conformer
3. Properties
3.1 Melting Point
172-173℃
3.2 Refractive Index
1.53
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
26-36/37/39
5. 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

6. Computational chemical data
  • Molecular Weight:536.888g/mol
  • Molecular Formula:C10H12FNO4S
  • Compound Is Canonicalized:True
  • Exact Mass:536.438
  • Monoisotopic Mass:536.438
  • Complexity:1050
  • Rotatable Bond Count:16
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0A^2
  • Heavy Atom Count:40
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:11
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADACAAAACAAAAAACA AiBCAAAAAAAgAAAICAAAAAgIAAIAAQAAAAAAgAAIgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
8. Question & Answer
  • Uses of Lycopene Feb 27 2021
    Lycopene is a naturally occurring chemical that gives fruits and vegetables a red color. It is one of a number of pigments called carotenoids. Lycopene is found in tomatoes, watermelons, red oranges, pink grapefruits, apricots, rosehips, and guavas. It is a powerful antioxidant that may help protec...
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