Basic information
- CAS
338410-42-7- Standard SMILES
CS(=O)(=O)Oc1ccc(C(C#N)c2ncc(C(F)(F)F)cc2Cl)cc1- InChIKey
WHDFOXDIHMWJOD-UHFFFAOYSA-N- Molecular formula
- C15H10ClF3N2O3S
- Average molar mass
- 390.8 g/mol
- Monoisotopic mass
- 390.0052755
Names & identifiers
- Preferred name
- 4-{1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitriloethyl}phenyl methanesulfonate
- IUPAC
- [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate
- English name
- 4-(1-[3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL]-2-NITRILOETHYL)PHENYL METHANESULFONATE
- Molecular formula
- C15H10ClF3N2O3S
- Molecular weight
- 390.76
Names & synonyms
338410-42-74-{1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitriloethyl}phenyl methanesulfonate[4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-cyanomethyl]phenyl] methanesulfonate4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](cyano)methyl}phenyl methanesulfonateBionet1_0030924-((3-Chloro-5-(trifluoromethyl)pyridin-2-yl)(cyano)methyl)phenyl methanesulfonateHMS577G14AKOS0050879823J-0254-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](cyano)methyl}phenylmethanesulfonate4-(1-[3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL]-2-NITRILOETHYL)PHENYL METHANESULFONATE2-Pyridineacetonitrile, 3-chloro-α-[4-[(methylsulfonyl)oxy]phenyl]-5-(trifluoromethyl)-
Database identifiers
- CAS
338410-42-7- PubChem CID
- 3824945
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 88.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 606
Physicochemical properties
- Boiling point
- 477.1 · 477.1±45.0 °C(Predicted)
- Density
- 1.484 · 1.484±0.06 g/cm3(Predicted)
- pka
- -0.65 · -0.65±0.20(Predicted)
Chemistry & industry
Suppliers1 total
河南梦泰医药科技有限公司17634413542 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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