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Also known as: 16588-75-3, 2-methoxy-5-trifluoromethylphenyl isocyanate, 2-methoxy-5-trifluoromethylphenylisocyanate, Benzene, 2-isocyanato-1-methoxy-4-(trifluoromethyl)-, 2-methoxy-5-(trifluoromethyl)phenyl isocyanate, Mfcd07644613
Molecular Formula
C9H6F3NO2
Molecular Weight
217.14  g/mol
InChI Key
YMQVJIXUIXHEGG-UHFFFAOYSA-N

CAS 16588-75-3
1 2D Structure

CAS 16588-75-3

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 Weight 217.14 g/mol
Molecular Formula C9H6F3NO2
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area38.7
Heavy Atom Count15
Formal Charge0
Complexity261
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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