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Basic information
- CAS
52548-96-6- Standard SMILES
O=C(O)c1cc(C(F)(F)F)ccc1Sc1ccccc1- InChIKey
QTOLCTUWRPDFOF-UHFFFAOYSA-N- Molecular formula
- C14H9F3O2S
- Average molar mass
- 298.28 g/mol
- Monoisotopic mass
- 298.02753519
Names & identifiers
- Preferred name
- 2-Phenylthio-5-trifluoromethylbenzoic acid
- IUPAC
- 2-phenylsulfanyl-5-(trifluoromethyl)benzoic acid
- English name
- 2-Carboxy-4-(trifluoromethyl)diphenylsulphide 97
- Molecular formula
- C14H9F3O2S
- Molecular weight
- 298.28
Names & synonyms
2-Phenylthio-5-trifluoromethylbenzoic acid2-(phenylthio)-5-(trifluoromethyl)benzoic acidEINECS 257-998-8RefChem:478245257-998-852548-96-62-Carboxy-4-(trifluoromethyl)diphenylsulphide2-phenylsulfanyl-5-(trifluoromethyl)benzoic acid2-Phenylsulfanyl-5-trifluoromethyl-benzoic acidMFCD000691372-(phenylsulfanyl)-5-(trifluoromethyl)benzoic acid2-Carboxy-4-(trifluoromethyl)diphenyl sulphide
Show more names
2-(Phenylthio)-5-(trifluoromethyl)benzoicacid97%2-Carboxy-4-(trifluoromethyl)diphenylsulphide 972-Carboxy-4-(trifluoromethyl)diphenylsulphide 97%2-(Phenylthio)-5-(trifluoromethyl)benzoic acid 97%2-Carboxy-4-(trifluoromethyl)diphenyl sulphide, 2-(Phenylsulphanyl)-5-(trifluoromethyl)benzoic acid
2-Carboxy-4-(trifluoromethyl)diphenylsulfideBenzoic acid, 2-(phenylthio)-5-(trifluoromethyl)-SCHEMBL11709910DTXSID20966977AKOS011998267CS-0319893NS000590982-(phenylthio)-5-trifluoromethyl-benzoic acid
Properties
Computed structural propertiesFilling in
- XLogP
- 4.4
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 340
Experimental & physicochemical properties
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
Physicochemical properties
- Melting point
- 153 · 153-154°C
- Boiling point
- 389.5 · 389.5±42.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 3.01 · 3.01±0.36(Predicted)
- form
- solid
- color
- Off-white
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H302+H312+H332-H315
- Precautionary statements
- 280 · P280-P301+P312-P304+P340
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
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
This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.
Warning
H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 29-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/23332
Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)
Safety data
- hs_code
- 2930909899
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Hazard statements
- H319-H335-H302+H312+H332-H315
- REACH Registrations
- Active
- Precautionary statements
- P280-P301+P312-P304+P340
Chemistry & industry
Suppliers4 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
北京海特乐思克科技有限公司15210893940; 15116916250 · [email protected]
Related reactions
5 records
Compound notes
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