Benzoic acid, 2-nitro-4-(trifluoromethyl)-, methyl ester


Chemical Name: Benzoic acid, 2-nitro-4-(trifluoromethyl)-, methyl ester
CAS Number: 228418-45-9
Product Number: AG00BEEM(AGN-PC-005TOY)
Synonyms:
MDL No:
Molecular Formula: C9H6F3NO4
Molecular Weight: 249.1434

Identification/Properties


Computed Properties
Molecular Weight:
249.145g/mol
XLogP3:
2.5
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
7
Rotatable Bond Count:
2
Exact Mass:
249.025g/mol
Monoisotopic Mass:
249.025g/mol
Topological Polar Surface Area:
72.1A^2
Heavy Atom Count:
17
Formal Charge:
0
Complexity:
312
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
Compound Is Canonicalized:
Yes

Safety Information


GHS Pictogram:
Signal Word:
Warning
UN#:
N/A
Hazard Statements:
H302-H315-H319-H335
Precautionary Statements:
P261-P305+P351+P338
Class:
N/A
Packing Group:
N/A

NMR Spectrum


Other Analytical Data


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