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117324-58-0 | Benzoic acid, 2-amino-5-(trifluoromethyl)-, methyl ester
CAS No: 117324-58-0 Catalog No: AG000E58 MDL No:MFCD08234902
Product Description
Catalog Number:
AG000E58
Chemical Name:
Benzoic acid, 2-amino-5-(trifluoromethyl)-, methyl ester
CAS Number:
117324-58-0
Molecular Formula:
C9H8F3NO2
Molecular Weight:
219.1605
MDL Number:
MFCD08234902
IUPAC Name:
methyl 2-amino-5-(trifluoromethyl)benzoate
InChI:
InChI=1S/C9H8F3NO2/c1-15-8(14)6-4-5(9(10,11)12)2-3-7(6)13/h2-4H,13H2,1H3
InChI Key:
QGFUDNJZHZNPCS-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(ccc1N)C(F)(F)F
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.051g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
219.163g/mol
Monoisotopic Mass:
219.051g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
52.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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