Basic information
- Standard SMILES
c1ccc(Sc2ccccc2)cc1- InChIKey
LTYMSROWYAPPGB-UHFFFAOYSA-N- Molecular formula
- C12H10S
- Average molar mass
- 186.27 g/mol
- Monoisotopic mass
- 186.05032132
Overview
Diphenyl sulfide is an aryl sulfide that consists of two phenyl groups connected by a sulphur atom.
Names & identifiers
- Preferred name
- Diphenyl sulfide
- IUPAC
- phenylsulfanylbenzene
- English name
- Diphenyl sulfide
- Molecular formula
- C12H10S
- Molecular weight
- 186.27
Names & synonyms
Diphenyl sulfidePhenyl sulfide139-66-2Diphenyl sulphideBenzene, 1,1'-thiobis-Diphenyl thioetherDiphenylmercaptanPhenylthiobenzeneDiphenylthiamethaneDiphenyl monosulfideSulfide, diphenylDiphenylsulphide
Show more names
diphenylsulfanephenyl thioetherDiphenyl sulphide 99%1,1’-Thiobis[benzene]C12H10SNSC 4568iphenylsulfideDiphenylsulfid
1,1'-Thiobis(benzene)1,1'-sulfanediyldibenzeneB5P3Y93MNRDTXSID8044383DTXCID6024383NSC-4568CHEBI:38959RefChem:588837
Database identifiers
- CAS
139-66-2- PubChem CID
- 8766
- DTXSID
DTXSID8044383- ChEMBL
CHEMBL219876- ChEBI
CHEBI:38959- UNII
- B5P3Y93MNR
- EC Number
- 205-371-4
- Nikkaji
- J2.023K
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 116
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Sulfur Compounds
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP4.45
Physical DescriptionColorless nearly odorless liquid; [Merck Index] Unpleasant odor; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- -40 °C · -40 °C (lit.)
- Boiling point
- 296 °C · 296 °C (lit.)
- Density
- 1.113 g/mL · 1.113 g/mL at 20 °C (lit.)
- vapor pressure
- 0.01 hPa · 0.01 hPa (25 °C)
- refractive index
- 20 · n20/D 1.6327(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- Soluble in ether, benzene, carbon disulphide.
- form
- Liquid
- color
- Clear colorless to light yellow
- Water Solubility
- insoluble
- Sensitive
- Stench
- Merck
- 14 · 14,7314
- BRN
- 1907932 · 1907932
- Stability
- Stable. Combustible. Incompatible with strong oxidizing agents.
- InChI
- 1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
- InChIKey
- LTYMSROWYAPPGB-UHFFFAOYSA-N
- SMILES
- S(c1ccccc1)c2ccccc2
- LogP
- 4.63 at · 4.63 at 20℃
- CAS DataBase Reference
- 139 · 139-66-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 P3Y93MNR · B5P3Y93MNR
- NIST Chemistry Reference
- Diphenyl sulfide(139-66-2)
- EPA Substance Registry System
- Diphenyl sulfide (139-66-2)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H410
- Precautionary statements
- 264 · P264-P270-P273-P280-P301+P312-P302+P352
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,N
- Risk Statements
- 22 · 22-38-50/53-36/38
- Safety Statements
- 23 · 23-28-60-61-37/39-26
- RIDADR
- 3082 · UN 3082 9/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 2275000 · SX2275000
- F
- 13 · 13
- Hazard Note
- Harmful/Stench
- TSCA
- TSCA listed
- HS Code
- 2930 · 2930 90 98
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Skin Irrit. 2
- Toxicity
- 50 orally · LD50 orally in rats: 0.49 ml/kg (Smyth)
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 191 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzene, 1,1'-thiobis-
Benzene, 1,1'-thiobis- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1,1'-thiobis- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 15-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22903
Diphenyl sulphide: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA severe skin irritant; Causes changes in liver and bladder weights and effects on food intake in 13-week oral studies of rats; [RTECS] A skin and strong eye irritant; Harmful by ingestion; [Alfa Aesar MSDS] See Methyl phenyl sulfide.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- F
- 13
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SX2275000
- ridadr
- UN 3082 9/PG 3
- hs_code
- 2930 90 98
- Toxicity
- LD50 orally in rats: 0.49 ml/kg (Smyth)
- risk_code
- 22-38-50/53-36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn,N
- hazard_note
- Harmful/Stench
- safety_code
- 23-28-60-61-37/39-26
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H302-H315-H410
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Skin Irrit. 2
- Precautionary statements
- P264-P270-P273-P280-P301+P312-P302+P352
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 70,548 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesNot Known or Reasonably Ascertainable
General Manufacturing Information
Agriculture, Forestry, Fishing and Hunting
Benzene, 1,1'-thiobis-: ACTIVE
Applications
UsesDiphenyl Sulfide is an aromatic organosulfur compound. Diphenyl Sulfide is metabolite of the fungicide Edifenphos as well as a potential Impurity of Fenticonazole Nitrate (F279250).
UsesDiphenyl sulfide is used as a raw material for triaryl sulfonium photoinitiator, intermediates for agrichemicals, catalyst, metal extractants.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: An aryl sulfide that consists of two phenyl groups connected by a sulphur atom.
Related reactions
63 records
Linked notes
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