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175137-29-8 | 5-Pyrimidinecarboxylic acid, 2-chloro-4-(trifluoromethyl)-, phenylmethyl ester
CAS No: 175137-29-8 Catalog No: AG0020AS MDL No:MFCD00068148
Product Description
Catalog Number:
AG0020AS
Chemical Name:
5-Pyrimidinecarboxylic acid, 2-chloro-4-(trifluoromethyl)-, phenylmethyl ester
CAS Number:
175137-29-8
Molecular Formula:
C13H8ClF3N2O2
Molecular Weight:
316.6630
MDL Number:
MFCD00068148
IUPAC Name:
benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
InChI:
InChI=1S/C13H8ClF3N2O2/c14-12-18-6-9(10(19-12)13(15,16)17)11(20)21-7-8-4-2-1-3-5-8/h1-6H,7H2
InChI Key:
RJHJVPJLOZDZSJ-UHFFFAOYSA-N
SMILES:
Clc1ncc(c(n1)C(F)(F)F)C(=O)OCc1ccccc1
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.023g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
316.664g/mol
Monoisotopic Mass:
316.023g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
52.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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