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CHEMHERE CHEM78729

CAS No.:
862112-26-3
Catalog Number:
AG01DRDU
Molecular Formula:
C6H6F3N3O2
Molecular Weight:
209.1259
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Product Description
Catalog Number:
AG01DRDU
Chemical Name:
CHEMHERE CHEM78729
CAS Number:
862112-26-3
Molecular Formula:
C6H6F3N3O2
Molecular Weight:
209.1259
MDL Number:
MFCD27930289
IUPAC Name:
ethyl 5-(trifluoromethyl)-2H-triazole-4-carboxylate
InChI:
InChI=1S/C6H6F3N3O2/c1-2-14-5(13)3-4(6(7,8)9)11-12-10-3/h2H2,1H3,(H,10,11,12)
InChI Key:
XBNJMJXBFYMNAL-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1nn[nH]c1C(F)(F)F
Properties
Complexity:
221  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
209.041g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
209.128g/mol
Monoisotopic Mass:
209.041g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
67.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1  
Properties