(4-Chlorophenylthio)acetone - CAS 25784-83-2

Catalog:	BB019030
Product Name:	(4-Chlorophenylthio)acetone
CAS:	25784-83-2
Synonyms:	1-(4-chlorophenyl)sulfanylpropan-2-one

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Computed Properties

IUPAC Name:	1-(4-chlorophenyl)sulfanylpropan-2-one
Description:	(4-Chlorophenylthio)acetone (CAS# 25784-83-2 ) is a useful research chemical.
Molecular Weight:	200.69
Molecular Formula:	C9H9ClOS
Canonical SMILES:	CC(=O)CSC1=CC=C(C=C1)Cl
InChI:	InChI=1S/C9H9ClOS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3
InChI Key:	VIUDWXCHYJJHLD-UHFFFAOYSA-N
Boiling Point:	287.4 °C at 760 mmHg
Density:	1.24 g/cm³
Appearance:	White to yellow powder or crystals
MDL:	MFCD00013644
LogP:	3.02110

Publication Number	Title	Priority Date
WO-2021013978-A1	Targeted radiopharmaceuticals for the diagnosis and treatment of prostate cancer	20190725
WO-2017087659-A1	Liquid crystal sensor	20151118
US-2020409221-A1	Liquid crystal sensor	20151118
US-2016018371-A1	Detection of gas-phase analytes using liquid crystals	20130313
US-2017212088-A1	Detection of gas-phase analytes using liquid crystals	20130313

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Related Functional Groups

Sulfur Compounds

[6633-90-5]
1,4-Butanedithiol diacetate
[71996-48-0]
1-Methyl-2-[(phenylsulfonyl)methyl]benzene
[2039-96-5]
3-(Trimethylsilyl)-1-propanesulfonic acid sodium salt
[832739-83-0]
3-[(4-Chlorophenyl)sulfonyl]-5-methoxyaniline
[862649-86-3]
3-[(4-Chlorophenyl)sulfonyl]-5-nitrophenol
[1778-09-2]
4'-(Methylthio)acetophenone

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GHS Hazard Statement:	H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	153
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	200.0062638
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	200.0062638
Rotatable Bond Count:	3
Topological Polar Surface Area:	42.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8