Basic information
- CAS
1233513-28-4- Standard SMILES
N#CSCc1ccccc1C(F)(F)F- InChIKey
OWGVRVDCRDRETJ-UHFFFAOYSA-N- Molecular formula
- C9H6F3NS
- Average molar mass
- 217.21 g/mol
- Monoisotopic mass
- 217.01730486
Names & identifiers
- Preferred name
- 2-(Trifluoromethyl)benzyl thiocyanate
- IUPAC
- [2-(trifluoromethyl)phenyl]methyl thiocyanate
- English name
- 2-(TRIFLUOROMETHYL)BENZYL THIOCYANATE
- Molecular formula
- C9H6F3NS
- Molecular weight
- 217.21
Names & synonyms
2-(Trifluoromethyl)benzyl thiocyanate1233513-28-4[2-(trifluoromethyl)phenyl]methyl thiocyanateMFCD09025723({[2-(trifluoromethyl)phenyl]methyl}sulfanyl)carbonitrileAKOS0158527962-(Trifluoromethyl)benzyl thiocyate, 98%Thiocyanic acid, [2-(trifluoromethyl)phenyl]methyl ester
Database identifiers
- CAS
1233513-28-4- PubChem CID
- 45040730
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 49.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Boiling point
- 252.2 · 252.2±35.0 °C(Predicted)
- Density
- 1.331 · 1.331±0.06 g/cm3(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers1 total
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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