Basic information
- CAS
372-16-7- Standard SMILES
Nc1ccc(SC(F)(F)F)cc1- InChIKey
OHHHTUXVBNGOGI-UHFFFAOYSA-N- Molecular formula
- C7H6F3NS
- Average molar mass
- 193.19 g/mol
- Monoisotopic mass
- 193.01730485
Names & identifiers
- Preferred name
- 4-((Trifluoromethyl)thio)aniline
- IUPAC
- 4-(trifluoromethylsulfanyl)aniline
- English name
- 4-(Trifluoromethylthio)aniline
- Molecular formula
- C7H6F3NS
- Molecular weight
- 193.19
Names & synonyms
372-16-74-((Trifluoromethyl)thio)aniline4-[(trifluoromethyl)thio]anilineEINECS 206-744-44-[(Trifluoromethyl)thio]benzenamineDTXSID901906814-((Trifluoromethyl)thio)benzenamineRefChem:510001DTXCID30113172206-744-44-(Trifluoromethylthio)aniline4-Aminophenyl trifluoromethyl sulfide
Show more names
BUTTPARK 44\10-22IFLAB-BB F1902-0003Pirtobrutinib Impurity 10P-trifluoromethylthioaniline4-(TRIFLUOROMETHYLTHIO)ANILINE 99%4-(Trifluoromethylthio)aniline,95%
4-(trifluoromethylsulfanyl)anilineTrifluoromethylthio)aniline4-[(trifluoromethyl)sulfanyl]aniline4-Aminophenyl trifluoromethyl sulphideMFCD00040926Benzenamine, 4-[(trifluoromethyl)thio]-Enamine_005547HMS1409M03
Database identifiers
- CAS
372-16-7- PubChem CID
- 123054
- DTXSID
DTXSID90190681- ChEMBL
CHEMBL1459133- UNII
- M8Z2B45K43
- EC Number
- 206-744-4
- Nikkaji
- J213.564G
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 51.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 140
Experimental & physicochemical properties
Solubility6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 102 · 102-103 °C/8 mmHg (lit.)
- Density
- 1.351 g/mL · 1.351 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.528(lit.)
- Flash point
- 224 °F · 224 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- Liquid
- pka
- 2.79 · 2.79±0.10(Predicted)
- Specific Gravity
- 1.351 · 1.351
- color
- Clear colorless to yellow
- Water Solubility
- insoluble
- BRN
- 2208859 · 2208859
- InChI
- InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2
- InChIKey
- OHHHTUXVBNGOGI-UHFFFAOYSA-N
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
Warning
H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (89.1%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN2810
- hs_code
- 29309090
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,T,Xi
- hazard_note
- Toxic
- safety_code
- 36-36/37
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H302+H312+H332
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Chemistry & industry
Applications
Usesp-Trifluoromethylthioaniline is a useful compound as a manufacturing intermediate for pesticides such as insecticides and acaricides.
Uses4-(Trifluoromethylthio)aniline is a 4-substituted aniline derivative.
General Description4-(Trifluoromethylthio)aniline is a 4-substituted aniline derivative.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
武汉卓元易创科技有限公司13476791851 13476791851 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
温州共赢化学有限公司
Related reactions
55 records
Compound notes
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