1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene

2.1.2 InChI

InChI=1S/C9H6F3NO2/c1-15-8-3-2-6(9(10,11)12)4-7(8)13-5-14/h2-4H,1H3

2.1.3 InChI Key

YMQVJIXUIXHEGG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)C(F)(F)F)N=C=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 16588-75-3

2. 2-methoxy-5-trifluoromethylphenyl Isocyanate

3. 2-methoxy-5-trifluoromethylphenylisocyanate

4. Benzene, 2-isocyanato-1-methoxy-4-(trifluoromethyl)-

5. 2-methoxy-5-(trifluoromethyl)phenyl Isocyanate

6. Mfcd07644613

7. Benzene,2-isocyanato-1-methoxy-4-(trifluoromethyl)-

8. Schembl178010

9. Dtxsid20475170

10. Bcp06566

11. Cs-m2408

12. Akos037650394

13. Cs-14743

14. Sy277064

15. 5-(trifluoromethyl)-methoxyphenyl Isocyanate

16. Ft-0722521

17. 5-(trifluoromethyl)-2-methoxyphenyl Isocyanate

18. 2-isocyanato-1-methoxy-4-trifluoromethyl-benzene

19. 2-isocyanato-1-methoxy4-(trifluoromethyl)benzene

20. 5 -(trifluoromethyl)-2-methoxyphenyl Isocyanate

21. 5-(trifluoromethyl) -2-methoxyphenyl Isocyanate

22. 5-(trifluoromethyl)-2-methoxyphenyl Isoc Yanate

23. En300-1928788

2.3 Create Date

2007-01-10

3 Chemical and Physical Properties

Molecular Formula	C₉H₆F₃NO₂
Molecular Weight	217.14 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	38.7
Heavy Atom Count	15
Formal Charge	0
Complexity	261
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS 16588-75-3

CAS 16588-75-3

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