Basic information
- 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
- Henry's Law Constant
- 1.3 · 1.3×10-1 mol/(m3Pa) at 25℃, Bartelt-Hunt et al. (2008)
- InChI
- 1S/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2
- InChIKey
- QDXIHHOPZFCEAP-UHFFFAOYSA-N
- SMILES
- ClCCSc1ccccc1
- CAS DataBase Reference
- 5535 · 5535-49-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 311 · H311+H331-H314-H350
- Precautionary statements
- 202 · P202-P261-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- C,T,Xi,Xn
- Risk Statements
- 34 · 34-36/37/38-20/21/22-23/24-45
- Safety Statements
- 26 · 26-28-36/37/39-45-53
- RIDADR
- 2810 · UN 2810 6.1/PG 2
- WGK Germany
- 3 · 3
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 2930909899 · 2930909899
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 3 InhalationCarc. 1AEye Dam. 1Skin Corr. 1B
- Limited Quantities
- 100 ml · 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
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
- hazard_class
- 8
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- III
- Hazard statements
- H311+H331-H314-H350
- Limited Quantities
- 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationCarc. 1AEye Dam. 1Skin Corr. 1B
- Precautionary statements
- P202-P261-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
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
Suppliers50 total
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Related reactions
15 records
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