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Home > Fluorides > 1349717-53-8
1349717-53-8 | 5-Isothiocyanato-1-methyl-3-trifluoromethyl-1H-pyrazole
CAS No: 1349717-53-8 Catalog No: AG01F7OZ MDL No:MFCD20233407
Product Description
Catalog Number:
AG01F7OZ
Chemical Name:
5-Isothiocyanato-1-methyl-3-trifluoromethyl-1H-pyrazole
CAS Number:
1349717-53-8
Molecular Formula:
C6H4F3N3S
Molecular Weight:
207.1763
MDL Number:
MFCD20233407
IUPAC Name:
5-isothiocyanato-1-methyl-3-(trifluoromethyl)pyrazole
InChI:
InChI=1S/C6H4F3N3S/c1-12-5(10-3-13)2-4(11-12)6(7,8)9/h2H,1H3
InChI Key:
NLPOEUBQRRWGMV-UHFFFAOYSA-N
SMILES:
S=C=Nc1cc(nn1C)C(F)(F)F
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
207.008g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
207.174g/mol
Monoisotopic Mass:
207.008g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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