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113458-72-3 | Heptanenitrile, 2,2,4-trichloro-5-oxo-
CAS No: 113458-72-3 Catalog No: AG0008NC MDL No:
Product Description
Catalog Number:
AG0008NC
Chemical Name:
Heptanenitrile, 2,2,4-trichloro-5-oxo-
CAS Number:
113458-72-3
Molecular Formula:
C7H8Cl3NO
Molecular Weight:
228.5035
IUPAC Name:
2,2,4-trichloro-5-oxoheptanenitrile
InChI:
InChI=1S/C7H8Cl3NO/c1-2-6(12)5(8)3-7(9,10)4-11/h5H,2-3H2,1H3
InChI Key:
WXPBUQUTEWVQQC-UHFFFAOYSA-N
SMILES:
CCC(=O)C(CC(C#N)(Cl)Cl)Cl
Properties
Complexity:
218
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.967g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.497g/mol
Monoisotopic Mass:
226.967g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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