Pyroxasulfone Impurity 8

CAT: 1596-AR-P33479-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P33479-02Size:25 Units

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CAS Number

1379794-41-8

Molecular Formula

C7H5F5N2O3

Molecular Weight

260.12

API Name

Pyroxasulfone

Chemical Information

5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

CAS Number	1379794-41-8
PubChem CID	138394796
IUPAC Name	5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
Molecular Formula	C7H5F5N2O3
Molecular Weight	260.12
XLogP	1.9
Topological Polar Surface Area	64.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	298

SMILES

CN1C(=C(C(=N1)C(F)(F)F)C(=O)O)OC(F)F

InChI

InChI=1S/C7H5F5N2O3/c1-14-4(17-6(8)9)2(5(15)16)3(13-14)7(10,11)12/h6H,1H3,(H,15,16)

InChIKey

MYUDLFRMVZXUQY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1379794-41-8

CID: 138394796

Formula: C7H5F5N2O3

MW: 260.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	260.12
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	260.02203284
Monoisotopic Mass	260.02203284
Topological Polar Surface Area	64.4 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	298
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes