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Molecule
4-Chloro-3-(Trifluoromethyl)Phenyl Isocyanate
CAS: 327-78-6 · C8H3ClF3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 327-78-6
- Molecular Formula
- C8H3ClF3NO
- Molecular Mass
- 221.56 g/mol
Identifiers
CAS Registry Number
327-78-6
SMILES
O=C=Nc1ccc(Cl)c(C(F)(F)F)c1
InChI Key
NBJZEUQTGLSUOB-UHFFFAOYSA-N
InChI
InChI=1S/C8H3ClF3NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
Names and Synonyms
- 4-Chloro-3-(Trifluoromethyl)Phenyl Isocyanate Systematic Name
- Benzene, 1-chloro-4-isocyanato-2-(trifluoromethyl)- Synonym
- Isocyanic acid, 4-chloro-α,α,α-trifluoro-m-tolyl ester Synonym
- 1-Chloro-4-isocyanato-2-(trifluoromethyl)benzene Synonym
- 4-Chloro-3-(trifluoromethyl)phenyl isocyanate Synonym
- 3-Trifluoromethyl-4-chlorophenyl isocyanate Synonym
- 4-Chloro-α,α,α-trifluoro-m-tolyl isocyanate Synonym
- 4-Chloro-1-isocyanato-3-trifluoromethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.56 g/mol | CAS Common Chemistry |
| 221.56499999999994 g/mol | RDKit | |
| 221.565 g/mol | RDKit | |
| 221.562 g/mol | chempirical lib | |
| Canonical SMILES | O=C=NC1=CC=C(Cl)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3ClF3NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=NBJZEUQTGLSUOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-3-(trifluoromethyl)phenyl isocyanate | 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 | 44.2355 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 |
| Boiling Point | 86-89 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
