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163435-31-2 | 2-Propenoic acid, 2-cyano-, 2,3,3-trichloro-1-methyl-2-propen-1-yl ester
CAS No: 163435-31-2 Catalog No: AG001U3D MDL No:
Product Description
Catalog Number:
AG001U3D
Chemical Name:
2-Propenoic acid, 2-cyano-, 2,3,3-trichloro-1-methyl-2-propen-1-yl ester
CAS Number:
163435-31-2
Molecular Formula:
C8H6Cl3NO2
Molecular Weight:
254.4977
IUPAC Name:
3,4,4-trichlorobut-3-en-2-yl 2-cyanoprop-2-enoate
InChI:
InChI=1S/C8H6Cl3NO2/c1-4(3-12)8(13)14-5(2)6(9)7(10)11/h5H,1H2,2H3
InChI Key:
NYUZOKQAMICONM-UHFFFAOYSA-N
SMILES:
N#CC(=C)C(=O)OC(C(=C(Cl)Cl)Cl)C
Properties
Complexity:
336
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.946g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
254.491g/mol
Monoisotopic Mass:
252.946g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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