2-Chloroethyl phenyl sulfide - CAS 5535-49-9

Catalog:	BB029008
Product Name:	2-Chloroethyl phenyl sulfide
CAS:	5535-49-9
Synonyms:	2-chloroethylsulfanylbenzene

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Computed Properties

IUPAC Name:	2-chloroethylsulfanylbenzene
Description:	2-Chloroethyl phenyl sulfide (CAS# 5535-49-9) is a useful research chemical.
Molecular Weight:	172.68
Molecular Formula:	C8H9ClS
Canonical SMILES:	C1=CC=C(C=C1)SCCCl
InChI:	InChI=1S/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2
InChI Key:	QDXIHHOPZFCEAP-UHFFFAOYSA-N
Boiling Point:	245-247 °C
Purity:	98 %
Density:	1.174 g/cm³
MDL:	MFCD00013691
LogP:	3.01750

Publication Number	Title	Priority Date
KR-102298184-B1	Substrate for detecting chemical gas and Method for manufacturing the same	20200224
KR-20210107421-A	Substrate for detecting chemical gas and Method for manufacturing the same	20200224
US-10828873-B1	Textile composite having sorptive and reactive properties against toxic agents	20190816
WO-2020163375-A1	Methods and compositions for modulating splicing	20190204
US-2020055884-A1	Octamolybdate Compounds Exhibiting Bright Emission	20180817

PMID	Publication Date	Title	Journal
21754351	20110501	Dicarbon-yl(η-cyclo-penta-dien-yl)[2-(phenyl-sulfan-yl)eth-yl]iron(II)	Acta crystallographica. Section E, Structure reports online
19555102	20090722	Locus-specific microemulsion catalysts for sulfur mustard (HD) chemical warfare agent decontamination	Journal of the American Chemical Society

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Related Functional Groups

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[2039-96-5]
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[832739-83-0]
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GHS Hazard Statement:	H302 (13.33%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P201, P202, P260, P261, P264, P270, P271, P280, P281, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P308+P313, P310, P311, P312, P321, P322, P330, P361, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	79.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.0113492
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	172.0113492
Rotatable Bond Count:	3
Topological Polar Surface Area:	25.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4