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2,4-Dichlorothiophenol

CAT: 0127-OR3331-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR3331-01Size:5 g
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CAS Number
1122-41-4
MDL Number
MFCD00041421
Purity
98%
Smiles
Sc1ccc(Cl)cc1Cl

Chemical Information

2,4-Dichlorobenzenethiol
CAS Number1122-41-4
PubChem CID70730
IUPAC Name2,4-dichlorobenzenethiol
Molecular FormulaC6H4Cl2S
Molecular Weight179.07
XLogP3.5
Topological Polar Surface Area1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity97
SMILES
C1=CC(=C(C=C1Cl)Cl)S
InChI
InChI=1S/C6H4Cl2S/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
InChIKey
FGBVJFREPSJSNG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4-Dichlorobenzenethiol
CAS: 1122-41-4
CID: 70730
Formula: C6H4Cl2S
MW: 179.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight179.07
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass177.9410767
Monoisotopic Mass177.9410767
Topological Polar Surface Area1 Ų
Heavy Atom Count9
Formal Charge0
Complexity97.1
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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