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2,4-Difluorothioanisole

CAT: 0127-PC250009Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-PC250009Size:1 Each
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CAS Number
130922-40-6
MDL Number
MFCD03789173
Purity
=95%
Smiles
CSc1ccc(F)cc1F

Chemical Information

2,4-Difluorothioanisole
CAS Number130922-40-6
PubChem CID2758360
IUPAC Name2,4-difluoro-1-methylsulfanylbenzene
Molecular FormulaC7H6F2S
Molecular Weight160.19
XLogP2.6
Topological Polar Surface Area25.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity108
SMILES
CSC1=C(C=C(C=C1)F)F
InChI
InChI=1S/C7H6F2S/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3
InChIKey
JJNSBHOSUJNKBJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4-Difluorothioanisole
CAS: 130922-40-6
CID: 2758360
Formula: C7H6F2S
MW: 160.19
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight160.19
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass160.01582769
Monoisotopic Mass160.01582769
Topological Polar Surface Area25.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity108
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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