Basic information
- CAS
64285-95-6- Standard SMILES
FC(F)(F)Oc1ccc(N=C=S)cc1- InChIKey
JKSZUQPHKOPVHF-UHFFFAOYSA-N- Molecular formula
- C8H4F3NOS
- Average molar mass
- 219.19 g/mol
- Monoisotopic mass
- 218.99656941
Names & identifiers
- Preferred name
- 4-(Trifluoromethoxy)phenyl isothiocyanate
- IUPAC
- 1-isothiocyanato-4-(trifluoromethoxy)benzene
- English name
- 4-(Trifluoromethoxy)phenyl isothiocyanate
- Molecular formula
- C8H4F3NOS
- Molecular weight
- 219.18
Names & synonyms
4-(Trifluoromethoxy)phenyl isothiocyanate64285-95-6DTXSID70380482RefChem:289510DTXCID00331508625-933-61-isothiocyanato-4-(trifluoromethoxy)benzene4-(Trifluoromethoxy)phenylisothiocyanateMFCD00042412SCHEMBL1020500CK11444-(trifluoromethoxy)-phenylisothiocyanate
Show more names
4-(Trifluoromethoxy)phenyl isot4-(Trifluoromethoxy)phenylisothiocyanate97%4-(Trifluoromethoxy)phenyl isothiocyate, 99%4-(Trifluoromethoxy)phenyl isothiocyanate 97%Benzene,1-isothiocyanato-4-(trifluoromethoxy)-Isothiocyanic Acid 4-(Trifluoromethoxy)phenyl Ester1-Isothiocyanato-4-(trifluoromethoxy)benzene, 4-Isothiocyanatophenyl trifluoromethyl ether
PS-102701-isothiocyanato-4-trifluoromethoxy-benzene4-(Trifluoromethoxy)phenyl isothiocyanate, 97%Benzene, 1-isothiocyanato-4-(trifluoromethoxy)-FT-0640936BBL100021SBB0957534-trifluoromethoxyphenyl isothiocyanate
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 53.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Boiling point
- 215 · 215-218 °C(lit.)
- Density
- 1.35 g/mL · 1.35 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.541(lit.)
- Flash point
- 225 °F · 225 °F
- storage temp.
- 2 · 2-8°C
- form
- Liquid
- color
- Colorless
- Sensitive
- Moisture Sensitive
- λmax
- 348 nm · 348nm(DMF)(lit.)
- InChI
- InChI=1S/C8H4F3NOS/c9-8(10,11)13-7-3-1-6(2-4-7)12-5-14/h1-4H
- InChIKey
- JKSZUQPHKOPVHF-UHFFFAOYSA-N
- SMILES
- C1(N=C=S)=CC=C(OC(F)(F)F)C=C1
- CAS DataBase Reference
- 64285 · 64285-95-6(CAS DataBase Reference)
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318-H314
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 (100%): 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 44 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 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 1760 8/PG 2
- hs_code
- 29309090
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi
- hazard_note
- Irritant
- safety_code
- 26-27-36/37/39-45-60-23-20
- hazard_class
- 8
- packing_group
- II
- Hazard statements
- H318-H314
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Chemistry & industry
Applications
Uses4-(Trifluoromethoxy)phenyl Isothiocyanate is used as a reagent in the synthesis of thiourea and thioether derivatives of Sorafenib (S676850) which can exhibit antiproliferative, anticancer, anticonvulsant, and anti-angiogenesis activities.
Suppliers83 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
上海瀚麟生物科技有限公司183-0212-4410 18302124410 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
8 records
Compound notes
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