((2-Chloroethyl)thio)benzene
Basic information
- CAS
5535-49-9- Standard SMILES
ClCCSc1ccccc1- InChIKey
QDXIHHOPZFCEAP-UHFFFAOYSA-N- Molecular formula
- C8.H9.Cl.S
- Average molar mass
- 172.68 g/mol
- Monoisotopic mass
- 172.01134897
Names & identifiers
- Preferred name
- ((2-Chloroethyl)thio)benzene
- IUPAC
- 2-chloroethylsulfanylbenzene
- English name
- 2-Chloroethyl phenyl sulfide
- Molecular formula
- C8H9ClS
- Molecular weight
- 172.68
Names & synonyms
[(2-chloroethyl)thio]benzeneBenzene, [(2-chloroethyl)thio]-((2-CHLOROETHYL)THIO)BENZENEBenzene, ((2-chloroethyl)thio)-EINECS 226-891-8NSC 45458DTXSID10203904RefChem:389719DTXCID00126395Benzene, ((2-chloroethyl)thio)-(9CI)226-891-82-Chloroethyl phenyl sulfide
Show more names
2-CHLOROETHYL PHENYL2-Chlorethyl-phenylsulfid2-chloroethylephenyl sulfide2-(PHENYLTHIO)ETHYL CHLORIDE1-CHLORO-2-(PHENYTHIO)ETHANE3-chloroethyl phenyl sulfidePhenyl 2-chloroethyl sulfide
5535-49-9(2-chloroethyl)(phenyl)sulfane2-chloroethylsulfanylbenzene[(2-Chloroethyl)sulfanyl]benzeneMFCD00013691NSC454581-chloro-2phenylthioethane1-chloro-2-phenylthioethane
Database identifiers
- CAS
5535-49-9- PubChem CID
- 21702
- DTXSID
DTXSID10203904- EC Number
- 226-891-8
- Nikkaji
- J31.961I
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 79.3
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Density1.18 @25 °C
Boiling Point245 °C @760 [mm Hg]
Melting Point104 °C
Physicochemical properties
- Boiling point
- 90 · 90-91 °C/1 mmHg (lit.)
- Density
- 1.174 g/mL · 1.174 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.583(lit.)
- Flash point
- 104 °C · 104 °C
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Liquid
- Specific Gravity
- 1.174 · 1.174
- color
- Clear colorless
- BRN
- 1907116 · 1907116
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P261, P262, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (12.8%)
Safety & protection
Protective Action Criteria (PAC)
0.76 [mg/m3]
8.3 [mg/m3]
50 [mg/m3]
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 2810 6.1/PG 2
- hs_code
- 2930909899
- risk_code
- 34-36/37/38-20/21/22-23/24-45
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06,GHS08
- hazard_code
- C,T,Xi,Xn
- safety_code
- 26-28-36/37/39-45-53
Chemistry & industry
Applications
Uses2-Chloroethyl phenyl sulfide, a sulfur mustard agent stimulant, may be used as target analyte in a bioassay for the detection of mustard agent.
General Description2-Chloroethyl phenyl sulfide has been reported as sulfur mustard simulant. It is a chemical-warfare agent (CWA) simulant and its oxidation using hydrothane films has been reported. It is also reported as a simulant for the chemical warfare agent mustard [bis(2-chloroethyl) sulfide]. Its reaction with vesicular functionalized double-chain surfactant (potassium O, O′-didodecylphosphorodithioate) at pH 9.0 borate buffer affords [S-[(2-phenylthio)ethyl]O,O′-didodecylphosphorodithioate]. Its oxidation with H2O2 catalyzed by [MnL](ClO4)2 (L = N,N′,N″-tris(2-hydroxypropyl)-1,4,7-triazacyclononane) afforded 2-chloroethyl phenyl sulfone and phenyl vinyl sulfone.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
15 records
Compound notes
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