HuagongsheHuagongshe Chemistry Print Report · For research reference only
4,4'-Thiodiphenol
TDP · pharMaceutical interMediate · DFS · 4,4'-Thiodiphenol · 4,4'-Thiodbisphenol · 4,4’-dioxydiphenylsulfide · BIS(4-HYDROXYPHENYL) SULFIDE · Thiodiphenol
Identifiers & Physical Properties
| CAS No. | 2664-63-3 |
|---|---|
| Molecular formula | C12H10O2S |
| Average molar mass | 218.27 g/mol |
| Monoisotopic mass | 218.04015056 g/mol |
| SMILES | Oc1ccc(Sc2ccc(O)cc2)cc1 |
| InChIKey | VWGKEVWFBOUAND-UHFFFAOYSA-N |
| PubChem CID | 17570 |
| ChEMBL | CHEMBL3183502 |
| ChEBI | CHEBI:38957 |
| EC No. | 220-197-9 |
| DTXSID | DTXSID9047960 |
Chemical & Physical Properties
| XLogP | 3.3 |
|---|---|
| Topological polar surface area | 65.8 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 2 |
| Heavy atoms | 15 |
| Formal charge | 0 |
| Complexity | 162 |
| Chemical classes | Other Classes -> Sulfur Compounds |
| LogP (partition coefficient) | 3.34 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Vapor pressure | 0.00000018 [mmHg] |
| Physical Description | Off-white crystalline solid[Sigma-Aldrich MSDS] |
| Melting point | 154-156 °C (lit.) |
| Boiling point | 328.96°C (rough estimate) |
| Density | 1.2618 (rough estimate) |
| Refractive index | 1.5200 (estimate) |
| Storage conditions | Store below +30°C. |
| Solubility | Insoluble in water |
| Physical state | Crystalline Powder |
| pKa (acidity coefficient) | 9.31±0.26(Predicted) |
| Color | White to pale brown |
| Sensitivity | Air Sensitive |
| BRN | 2050739 |
| InChI | 1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H |
| InChIKey | VWGKEVWFBOUAND-UHFFFAOYSA-N |
| SMILES | Oc1ccc(Sc2ccc(O)cc2)cc1 |
| CAS DataBase Reference | 2664-63-3(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| NCI Dictionary of Cancer Terms | DFS |
| FDA UNII | NGN288M6MM |
| NIST Chemistry Reference | 4-4' Thio diphenol(2664-63-3) |
| EPA Substance Registry System | Phenol, 4,4'-thiobis- (2664-63-3) |
| UNSPSC Code | 12352104 |
| NACRES | NA.23 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H319 |
| GHS precautionary statements | P264-P280-P305+P351+P338-P337+P313 |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges |
| Hazard symbols | C |
| Risk statements (R) | 34 |
| Safety statements (S) | 26-27-36/37/39-45 |
| UN transport number | UN 3261 8/PG 2 |
| Water hazard class (WGK) | 2 |
| RTECS number | SN0800000 |
| TSCA inventory status | TSCA listed |
| Hazard class | 8Eye Irrit. 2 |
| Packing group | II |
| Customs code | 29309070 |
| Storage class | 11 - Combustible Solids |
| Toxicity | LD50 orally in Rabbit: 3362 mg/kg LD50 dermal Rabbit > 10250 mg/kg |
| Limited quantities | 1 Kg (2.2 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml) |
Safety & Regulations
| GHS classification | DangerH314 (81.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P337+P317, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 55 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Bis(4-hydroxyphenyl)sulfide: Does not have an individual approval but may be used under an appropriate group standard |
| Hazards summary | Causes tearing and conjunctival irritation in acute ocular studies of rabbitsCauses changes in brain circulation (hemorrhage, thrombosis, etc.) in oral lethal-dose studies of mice[RTECS] Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungs[Sigma-Aldrich MSDS] See Phenyl sulfide. |
| Hazard Classes and Categories | Skin Corr. 1B (81.8%) |
| Adverse effects | Dermatotoxin - Skin burns. |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges |
| Water hazard class (WGK) | 2 |
| TSCA inventory status | TSCA listed |
| RTECS number | SN0800000 |
| UN transport number | UN 3261 8/PG 2 |
| Customs code | 29309070 |
| Toxicity | LD50 orally in Rabbit: 3362 mg/kg LD50 dermal Rabbit > 10250 mg/kg |
| Risk statements (R) | 34 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | C |
| Safety statements (S) | 26-27-36/37/39-45 |
| Hazard class | 8Eye Irrit. 2 |
| Storage class | 11 - Combustible Solids |
| Packing group | II |
| GHS hazard statements | H319 |
| Limited quantities | 1 Kg (2.2 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml) |
| GHS precautionary statements | P264-P280-P305+P351+P338-P337+P313 |
Applications & Uses
Uses
Intermediate, flame-retardant, antioxidant, engineering plastics.
Uses
4,4'-thiobis-phenol can be applied to produce a non-halogen type epoxy (meth)acrylate resin having high refractive index, transparency and thermal stability. It is also used to produce a non-systemic organophosphorus insecticide TEMEPHOS.