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Molecule
1-Chloro-2-Isocyanato-4-(Trifluoromethyl)Benzene
CAS: 50528-86-4 · C8H3ClF3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50528-86-4
- Molecular Formula
- C8H3ClF3NO
- Molecular Mass
- 221.56 g/mol
Identifiers
CAS Registry Number
50528-86-4
SMILES
O=C=Nc1cc(C(F)(F)F)ccc1Cl
InChI Key
WEPYOPYMWSHRIW-UHFFFAOYSA-N
InChI
InChI=1S/C8H3ClF3NO/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H
Names and Synonyms
- 1-Chloro-2-Isocyanato-4-(Trifluoromethyl)Benzene Synonym
- Benzene, 1-chloro-2-isocyanato-4-(trifluoromethyl)- Synonym
- 1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene Synonym
- 2-Chloro-5-(trifluoromethyl)phenyl isocyanate Synonym
- 6-Chloro-α,α,α-trifluoro-m-tolyl isocyanate Synonym
- 2-Chloro-1-isocyanato-5-trifluoromethyl-benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.56 g/mol | CAS Common Chemistry |
| 221.56499999999997 g/mol | RDKit | |
| 221.565 g/mol | RDKit | |
| 221.562 g/mol | chempirical lib | |
| Canonical SMILES | O=C=NC1=CC(=CC=C1Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3ClF3NO/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=WEPYOPYMWSHRIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 3.3261000000000003 | RDKit |
| 3.3261 | RDKit | |
| Molar Refractivity | 44.23550000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 220.985526056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 221.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3ClF3NO.
