Basic information
- CAS
825-83-2- Standard SMILES
FC(F)(F)c1ccc(S)cc1- InChIKey
WCMLRSZJUIKVCW-UHFFFAOYSA-N- Molecular formula
- C7H5F3S
- Average molar mass
- 178.18 g/mol
- Monoisotopic mass
- 178.00640582
Names & identifiers
- Preferred name
- 4-(Trifluoromethyl)thiophenol
- IUPAC
- 4-(trifluoromethyl)benzenethiol
- English name
- 4-(Trifluoromethyl)thiophenol
- Molecular formula
- C7H5F3S
- Molecular weight
- 178.17
Names & synonyms
4-(Trifluoromethyl)thiophenol825-83-2DTXSID90231801RefChem:97592DTXCID80154292WCMLRSZJUIKVCW-UHFFFAOYSA-N4-(trifluoromethyl)benzenethiol4-(trifluoromethyl)benzene-1-thiol4-Trifluoromethyl thiophenolMFCD000423204-Mercaptobenzotrifluoride4-(trifluoromethyl)benzenethiolate
Show more names
TFMTP4-(Trifluoromethylthio)phenolp-(Trifluoromethyl)benzenethiol4-(Trifluoromethyl)thiophenol97%
4-(Trifluoromethyl)TBenzenethiol, 4-(trifluoromethyl)-4-trifluoromethylthiophenol4-trifluoromethylbenzenethiol4trifluoromethylbenzenethiol4-tri-fluoromethylbenzenethiolSCHEMBL415546SCHEMBL514611
Database identifiers
- CAS
825-83-2- PubChem CID
- 136653
- DTXSID
DTXSID90231801- EC Number
- 642-878-3
- Nikkaji
- J309.027B
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 124
Physicochemical properties
- Melting point
- 56 · 56-57
- Boiling point
- 68 · 68-72 °C (15 mmHg)
- Density
- 1 · 1,3 g/cm3
- refractive index
- 1.492 · 1.492-1.494
- Flash point
- 66 · 66-68°C/15mm
- storage temp.
- 2 · Inert atmosphere,2-8°C
- form
- Liquid
- pka
- 5.6 · 5.60±0.10(Predicted)
- color
- Clear colorless to light yellow
- Water Solubility
- Insoluble in water.
- Sensitive
- Stench
- BRN
- 2045665 · 2045665
- CAS DataBase Reference
- 825 · 825-83-2(CAS DataBase Reference)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 302 · H302-H312-H315-H319-H331-H335
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 9.1% (1 of 11) of reports.
Danger
H301 (27.3%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 11 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (27.3%)
Safety data
- ridadr
- 2810
- hs_code
- 29309090
- risk_code
- 36/37/38-36
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi
- hazard_note
- Irritant/Stench
- safety_code
- 37/39-26
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302-H312-H315-H319-H331-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Chemistry & industry
Applications
Uses4-(Trifluoromethyl)thiophenol is used an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals.
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海恩氟佳科技有限公司15800445152 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
苏州驰瑞智合生物科技有限公司0512-13626191578 13626191578 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
江苏星科元信息科技有限公司400-605-7200 15335295587
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
29 records
Compound notes
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