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88570-19-8 | 2,4-Pentanedione, 3-[2,2,2-trichloro-1-(1H-1,2,4-triazol-1-yl)ethyl]-
CAS No: 88570-19-8 Catalog No: AG004BX5 MDL No:
Product Description
Catalog Number:
AG004BX5
Chemical Name:
2,4-Pentanedione, 3-[2,2,2-trichloro-1-(1H-1,2,4-triazol-1-yl)ethyl]-
CAS Number:
88570-19-8
Molecular Formula:
C9H10Cl3N3O2
Molecular Weight:
298.5536
IUPAC Name:
3-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]pentane-2,4-dione
InChI:
InChI=1S/C9H10Cl3N3O2/c1-5(16)7(6(2)17)8(9(10,11)12)15-4-13-3-14-15/h3-4,7-8H,1-2H3
InChI Key:
QMQARWKADVVSFZ-UHFFFAOYSA-N
SMILES:
CC(=O)C(C(C(Cl)(Cl)Cl)n1ncnc1)C(=O)C
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
296.984g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
298.548g/mol
Monoisotopic Mass:
296.984g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
64.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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