2-(Trifluoromethyl)phenyl isothiocyanate
Basic information
- CAS
1743-86-8- Standard SMILES
FC(F)(F)c1ccccc1N=C=S- InChIKey
FCEKLQPJGXIQRY-UHFFFAOYSA-N- Molecular formula
- C8H4F3NS
- Average molar mass
- 203.19 g/mol
- Monoisotopic mass
- 203.00165479
Names & identifiers
- Preferred name
- 2-(Trifluoromethyl)phenyl isothiocyanate
- IUPAC
- 1-isothiocyanato-2-(trifluoromethyl)benzene
- English name
- 2-(Trifluoromethyl)phenyl isothiocyanate
- Molecular formula
- C8H4F3NS
- Molecular weight
- 203.18
Names & synonyms
2-(Trifluoromethyl)phenyl isothiocyanate1743-86-8DTXSID50353179RefChem:254923DTXCID50304242626-674-11-isothiocyanato-2-(trifluoromethyl)benzeneBenzene, 1-isothiocyanato-2-(trifluoromethyl)-2-trifluoromethylphenylisothiocyanateMFCD000396442-trifluoromethylphenyl isothiocyanateTrifluoromethylphenylisothiocyanate
Show more names
à,à,à-trifluoro-o-tolyl isothiocyanateO-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE1-Trifluoromethyl-2-isothiocyanatobenzene1-ISOTHIOCYANATO-2-TRIFLUOROMETHYL-BENZENE2-(Trifluoromethyl)phenyl isothiocyate, 98%Benzene,1-isothiocyanato-2-(trifluoromethyl)-Isothiocyanic Acid 2-(Trifluoromethyl)phenyl Ester alpha,alpha,alpha-Trifluoro-o-tolyl Isothiocyanate
alpha,alpha,alpha-Trifluoro-o-tolyl IsothiocyanateIsothiocyanic Acid 2-(Trifluoromethyl)phenyl Ester2-(trifluoromethyl) phenyl isothiocyanateT2459EN300-012412-(trifluoromethyl)benzenisothiocyanate2-(TrifluoAS04347
Database identifiers
- CAS
1743-86-8- PubChem CID
- 737162
- DTXSID
DTXSID50353179- EC Number
- 626-674-1
- Nikkaji
- J3.491.149E
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Boiling point
- 220 °C · 220 °C(lit.)
- Density
- 1.346 g/mL · 1.346 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.566(lit.)
- Flash point
- 221 °F · 221 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- clear liquid
- color
- Colorless to Light yellow
- Specific Gravity
- 1.346 · 1.346
- Sensitive
- Moisture Sensitive
- BRN
- 2693552 · 2693552
- CAS DataBase Reference
- 1743 · 1743-86-8(CAS DataBase Reference)
- Symbol(GHS)
- 6 · GHS06,GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 302 · H302-H312-H314-H318-H331-H301+H331-H315-H319-H335
- Precautionary statements
- 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P501a-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501 · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P501a-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
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
Danger
H314 (97.8%): 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+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (97.8%)
Safety data
- wgk
- 3
- ridadr
- 2810
- hs_code
- 29309090
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS07,GHS05
- hazard_code
- C,Xi,T
- hazard_note
- Harmful/Irritant
- safety_code
- 26-27-36/37/39-45
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302-H312-H314-H318-H331-H301+H331-H315-H319-H335
- Limited Quantities
- 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Chemistry & industry
Applications
Uses2-(Trifluoromethyl)phenyl Isothiocyanate can be used to prepare a class of thioethylurea/thiourea dimer small molecule compounds with anti-inflammatory activity.
Upstream & downstream products
Downstream products
Related reactions
22 records
Compound notes
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