2,6-Difluorothioanisole

CAT: 0127-PC1026199-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-PC1026199-01Size:250 mg

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CAS Number

91524-69-5

MDL Number

MFCD13185576

Purity

97%

Smiles

C1ccc (c (c1F) SC) F

Chemical Information

1,3-Difluoro-2-(methylsulfanyl)benzene

CAS Number	91524-69-5
PubChem CID	13250262
IUPAC Name	1,3-difluoro-2-methylsulfanylbenzene
Molecular Formula	C7H6F2S
Molecular Weight	160.19
XLogP	2.6
Topological Polar Surface Area	25.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	97

SMILES

CSC1=C(C=CC=C1F)F

InChI

InChI=1S/C7H6F2S/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,1H3

InChIKey

NEAPSYZUBNNAIH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 91524-69-5

CID: 13250262

Formula: C7H6F2S

MW: 160.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	160.19
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	160.01582769
Monoisotopic Mass	160.01582769
Topological Polar Surface Area	25.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	97.8
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

Catalog	Name
PC1022618	6-Bromo-2,3-difluorothioanisole
PC1025545	2,3-Difluorothioanisole
PC250009	2,4-Difluorothioanisole
PC1013062	4-Cyano-2,5-difluorothioanisole
PC6190	3,4-Difluorothioanisole
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OR1026256-01	6,6''-Dibromo-2,2':6',2''-Terpyridine
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OR73611-01	2,2,6,6-Tetramethylmorpholine
OR1074306-01	2,2':6',2'':6'',2'''-Quaterpyridine