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137487-61-7 | 1H-Pyrazole-4-carboxylic acid, 5-(chloromethyl)-1-phenyl-, ethyl ester
CAS No: 137487-61-7 Catalog No: AG0013CU MDL No:
Product Description
Catalog Number:
AG0013CU
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 5-(chloromethyl)-1-phenyl-, ethyl ester
CAS Number:
137487-61-7
Molecular Formula:
C13H13ClN2O2
Molecular Weight:
264.7075
IUPAC Name:
ethyl 5-(chloromethyl)-1-phenylpyrazole-4-carboxylate
InChI:
InChI=1S/C13H13ClN2O2/c1-2-18-13(17)11-9-15-16(12(11)8-14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChI Key:
FLKDYEQUOSELGK-UHFFFAOYSA-N
SMILES:
ClCc1c(cnn1c1ccccc1)C(=O)OCC
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
264.067g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
264.709g/mol
Monoisotopic Mass:
264.067g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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