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Cyclohexanol,2-(2,5-dimethoxyphenyl)-, p-toluenesulfonate, trans- (8CI) structure
Cyclohexanol,2-(2,5-dimethoxyphenyl)-, p-toluenesulfonate, trans- (8CI) structure

Cyclohexanol,2-(2,5-dimethoxyphenyl)-, p-toluenesulfonate, trans- (8CI)

Iupac Name:1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
CAS No.:69004-03-1
Molecular Weight:425.382
1. Names and Identifiers
1.1 Name
Cyclohexanol,2-(2,5-dimethoxyphenyl)-, p-toluenesulfonate, trans- (8CI)
1.2 Synonyms

[2-(2,5-dimethoxyphenyl)cyclohexyl] 4-methylbenzenesulfonate 27124-59-0 AC1L9K6H DTXSID80329524 NSC 127369 nsc127369 OR251120

1.3 CAS No.
69004-03-1
1.4 CID
68591
1.5 Molecular Formula
C19H24O3 (isomer)
1.6 Inchi
InChI=1S/C18H14F3N3O4S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)28-12-4-6-13(7-5-12)29-18(19,20)21/h3-9H,1-2H3,(H,22,25,26)
1.7 InChkey
OCINXEZVIIVXFU-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)SC(F)(F)F
1.9 Isomers Smiles
CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)SC(F)(F)F
2. 3D Conformer
3. Properties
3.1 Density
1.35
3.2 Melting Point
192-196°C
3.3 Boiling Point
640.5 °C at 760 mmHg
3.4 Refractive Index
1.64
3.5 Flash Point
147.4°C
4. Safety and Handling
4.1 Risk Statements
R50/53
4.2 Safety Statements
S60;S61
4.3 Transport
UN 3077
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H410 Very toxic to aquatic life with long lasting effects

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

6. Computational chemical data
  • Molecular Weight:425.382g/mol
  • Molecular Formula:C19H24O3
  • Compound Is Canonicalized:True
  • Exact Mass:425.066
  • Monoisotopic Mass:425.066
  • Complexity:655
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:104A^2
  • Heavy Atom Count:29
  • 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: AAADccB7OYBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwQQAAAADAyB2BQzx4PABAiI AiRCUACCCAAhKhAIiBgObIiMJiLksZuGOCjsxzNI6CewwCAOAMAAQAAIAAABgACAABAAAAAAAAAA AA==
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