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259243-93-1 | Benzoic acid, 2-[2-(2,2,2-trichloroacetyl)-1H-pyrrol-1-yl]-, methyl ester
CAS No: 259243-93-1 Catalog No: AG002R3B MDL No:
Product Description
Catalog Number:
AG002R3B
Chemical Name:
Benzoic acid, 2-[2-(2,2,2-trichloroacetyl)-1H-pyrrol-1-yl]-, methyl ester
CAS Number:
259243-93-1
Molecular Formula:
C14H10Cl3NO3
Molecular Weight:
346.5931
IUPAC Name:
methyl 2-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]benzoate
InChI:
InChI=1S/C14H10Cl3NO3/c1-21-13(20)9-5-2-3-6-10(9)18-8-4-7-11(18)12(19)14(15,16)17/h2-8H,1H3
InChI Key:
TYOBBEGQYNJYHO-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccccc1n1cccc1C(=O)C(Cl)(Cl)Cl
Properties
Complexity:
411
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
344.973g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
346.588g/mol
Monoisotopic Mass:
344.973g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
48.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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