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4027-54-7 | 5-Phenyl-3-(trifluoromethyl);pyrazole
CAS No: 4027-54-7 Catalog No: AG003MY9 MDL No:MFCD00156064
Product Description
Catalog Number:
AG003MY9
Chemical Name:
5-Phenyl-3-(trifluoromethyl);pyrazole
CAS Number:
4027-54-7
Molecular Formula:
C10H7F3N2
Molecular Weight:
212.1712
MDL Number:
MFCD00156064
IUPAC Name:
3-phenyl-5-(trifluoromethyl)-1H-pyrazole
InChI:
InChI=1S/C10H7F3N2/c11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7/h1-6H,(H,14,15)
InChI Key:
KJKWJOAARUHGNU-UHFFFAOYSA-N
SMILES:
FC(c1cc([nH]n1)c1ccccc1)(F)F
Properties
Complexity:
211
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.056g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
212.175g/mol
Monoisotopic Mass:
212.056g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
28.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| 5-Hy-droxy-3-phenyl-5-trifluoro-meth-yl-4,5-dihydro-1H-pyrazole. | Acta crystallographica. Section E, Structure reports online 20110901 |
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