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Home> Hot Product Listed 1   > 10-METHYLNONADECANE
261763-13-7 structure

10-METHYLNONADECANE

Iupac Name:2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]acetic acid
CAS No.:261763-13-7
Molecular Weight:256.581
Molecular Formula:C11H12N2OS (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C9H5ClF4O2/c10-6-3-5(9(12,13)14)1-4(8(6)11)2-7(15)16/h1,3H,2H2,(H,15,16)
InChkey
ORXABTQTILJYQU-UHFFFAOYSA-N
Canonical Smiles
C1=C(C=C(C(=C1CC(=O)O)F)Cl)C(F)(F)F
Properties
Density
1.328
Melting Point
132-136℃
Boiling Point
363.3°C at 760 mmHg
Vapour
0.00387mmHg at 25°C
Refractive Index
1.479
Flash Point
110.1°C
Safety and Handling
HazardClass
IRRITANT
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:256.581g/mol
  • Molecular Formula:C11H12N2OS
  • Compound Is Canonicalized:True
  • Exact Mass:255.991
  • Monoisotopic Mass:255.991
  • Complexity:269
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:16
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADcYBwMcAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwIACAAADAKAmDgwCIAAAgCI AiDSCAACAAAgBQAAiAEAAogIIDKBFxCAYAAkwAEIiAeIyPCOAAACIAAAAAAAAARAAAAAAAAAAAAA AA==
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