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Home> Hot Product Listed E   > en300-96004
87750-51-4 structure

en300-96004

Iupac Name:1-methylsulfonyl-4-(trifluoromethoxy)benzene
CAS No.:87750-51-4
Molecular Weight:240.196
Molecular Formula:C13H21N5 (isomer)
Names and Identifiers
Synonyms

AKOS009808893 MCULE-3093364117 MOLPORT-012-144-908 n-(5-chloro-2,4-dimethoxyphenyl)prop-2-enamide NE45299 SCHEMBL11333010 Z1274462795 ZINC36334219

Inchi
InChI=1S/C8H7F3O3S/c1-15(12,13)7-4-2-6(3-5-7)14-8(9,10)11/h2-5H,1H3
InChkey
FNXVEILQGNGZNE-UHFFFAOYSA-N
Canonical Smiles
CS(=O)(=O)C1=CC=C(C=C1)OC(F)(F)F
Properties
Melting Point
64-65°C
Refractive Index
1.459
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S36
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

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:240.196g/mol
  • Molecular Formula:C13H21N5
  • Compound Is Canonicalized:True
  • XLogP3-AA:2
  • Exact Mass:240.007
  • Monoisotopic Mass:240.007
  • Complexity:296
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:51.8A^2
  • Heavy Atom Count:15
  • 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: AAADcYBwMYBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwQAAAAACASA0BCyB4AABAqA ACBCAHBCCAAgKBAIiBgGCIgMJiKkMRqAMCAkwBEIqAeAQAAAAIAAAAAAAAABAAAAAAAAAAAAAAAA AA==
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