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2-[ (4-Chlorophenyl) thio]ethanol

CAT: 0127-OR15484-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR15484-01Size:250 mg
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CAS Number
13457-98-2
MDL Number
MFCD00014037
Purity
95%
Smiles
OCCSc1ccc(Cl)cc1

Chemical Information

2-(p-Chlorophenylthio)ethanol
CAS Number13457-98-2
PubChem CID83487
IUPAC Name2-(4-chlorophenyl)sulfanylethanol
Molecular FormulaC8H9ClOS
Molecular Weight188.67
XLogP2.4
Topological Polar Surface Area45.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count11
Formal Charge0
Complexity102
SMILES
C1=CC(=CC=C1SCCO)Cl
InChI
InChI=1S/C8H9ClOS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2
InChIKey
HHIWVLZQIJUIPJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(p-Chlorophenylthio)ethanol
CAS: 13457-98-2
CID: 83487
Formula: C8H9ClOS
MW: 188.67
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight188.67
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass188.0062638
Monoisotopic Mass188.0062638
Topological Polar Surface Area45.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity102
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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