Pyroxasulfone Impurity 6

CAT: 1596-AR-P33477-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P33477-06Size:250 Units

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CAS Number

946409-52-5

Molecular Formula

C7H7F5N2O2

Molecular Weight

246.14

API Name

Pyroxasulfone

Chemical Information

[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol

CAS Number	946409-52-5
PubChem CID	66718641
IUPAC Name	[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
Molecular Formula	C7H7F5N2O2
Molecular Weight	246.13
XLogP	1.5
Topological Polar Surface Area	47.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Heavy Atom Count	16
Formal Charge	0
Complexity	237

SMILES

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

InChI

InChI=1S/C7H7F5N2O2/c1-14-5(16-6(8)9)3(2-15)4(13-14)7(10,11)12/h6,15H,2H2,1H3

InChIKey

VAWFDIIAHPIUDB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 946409-52-5

CID: 66718641

Formula: C7H7F5N2O2

MW: 246.13

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	246.13
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	246.04276828
Monoisotopic Mass	246.04276828
Topological Polar Surface Area	47.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	237
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