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145162-61-4 | 1H-Pyrazole, 3,4,5-tribromo-1-(phenylmethyl)-, 2-oxide
CAS No: 145162-61-4 Catalog No: AG001KMV MDL No:
Product Description
Catalog Number:
AG001KMV
Chemical Name:
1H-Pyrazole, 3,4,5-tribromo-1-(phenylmethyl)-, 2-oxide
CAS Number:
145162-61-4
Molecular Formula:
C10H7Br3N2O
Molecular Weight:
410.8874
IUPAC Name:
1-benzyl-3,4,5-tribromo-2-oxidopyrazol-2-ium
InChI:
InChI=1S/C10H7Br3N2O/c11-8-9(12)14(15(16)10(8)13)6-7-4-2-1-3-5-7/h1-5H,6H2
InChI Key:
CNBURKJUWJQENO-UHFFFAOYSA-N
SMILES:
Brc1[n+]([O-])n(c(c1Br)Br)Cc1ccccc1
Properties
Complexity:
238
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
409.809g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
410.891g/mol
Monoisotopic Mass:
407.811g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
30.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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