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Home > Fluorides > 290825-52-4
290825-52-4 | Propanedioic acid, 2-[2-nitro-4-(trifluoromethyl)phenyl]-, 1,3-dimethyl ester
CAS No: 290825-52-4 Catalog No: AG002X9R MDL No:MFCD03617804
Product Description
Catalog Number:
AG002X9R
Chemical Name:
Propanedioic acid, 2-[2-nitro-4-(trifluoromethyl)phenyl]-, 1,3-dimethyl ester
CAS Number:
290825-52-4
Molecular Formula:
C12H10F3NO6
Molecular Weight:
321.2061
MDL Number:
MFCD03617804
IUPAC Name:
dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate
InChI:
InChI=1S/C12H10F3NO6/c1-21-10(17)9(11(18)22-2)7-4-3-6(12(13,14)15)5-8(7)16(19)20/h3-5,9H,1-2H3
InChI Key:
MBAQGFLNQDHQCE-UHFFFAOYSA-N
SMILES:
COC(=O)C(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)C(=O)OC
Properties
Complexity:
431
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.046g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
321.208g/mol
Monoisotopic Mass:
321.046g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
98.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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