2-(METHYLSULFONYL)-5-(TRIFLUOROMETHYL)ANILINE

1. Names and Identifiers

1.2 Synonyms: 2-(METHYLSULFONYL)-5-(TRIFLUOROMETHYL)ANILINE; 2-(methylsulfonyl)-5-(trifluoromethyl)Benzenamine; 2-(METHYLSULPHONYL)-5-(TRIFLUOROMETHYL)ANILINE; 2-(Methylsulphonyl)-5-(trifluoromethyl)aniline, 2-Amino-4-(trifluoromethyl)phenyl methyl sulphone; 2-METHANESULFONYL-5-(TRIFLUOROMETHYL)ANILINE; 2-METHANESULFONYL-5-TRIFLUOROMETHYL-PHENYLAMINE; 2-METHANSULFONYL-5-TRIFLUOROMETHYL-ANILINE; 3-Amino-4-(methylsulphonyl)benzotrifluoride;

1.7 Inchi: InChI=1S/C8H8F3NO2S/c1-15(13,14)7-3-2-5(4-6(7)12)8(9,10)11/h2-4H,12H2,1H3

2. Properties

3. Safety and Handling

3.1 Safety: Hazard Codes XiRisk Statements 20/21/22-36/37/38Safety Statements 26-36/37/39Hazard Note Irritant

3.2 Specification: Safety Statements:26-36/37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection

4. MSDS

no data available

no data available

5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Synthesis Route

402-19-7Total: 1 Synthesis Route

364-48-7 1 Suppliers

402-19-7 9 Suppliers

7. Precursor and Product

precursor:

364-48-7

8. Computed Properties

Molecular Weight：239.212g/mol
Molecular Formula：C₈H₈F₃NO₂S
Compound Is Canonicalized：True
XLogP3-AA：239.02278416
Monoisotopic Mass：239.02278416
Complexity：320
Rotatable Bond Count：1
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：6
Topological Polar Surface Area：68.5
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：AAADccByMYBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHQQQAAAADAiBWBCywYBAAAqAAiRCQHDCAAAgChAIiBwAZIgIICKgkZGAIABgkAAIyAcQgAAOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==