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Molecule
4-Chloro-1-Iodo-2-(Trifluoromethyl)Benzene
CAS: 23399-77-1 · C7H3ClF3I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23399-77-1
- Molecular Formula
- C7H3ClF3I
- Molecular Mass
- 306.45 g/mol
Identifiers
CAS Registry Number
23399-77-1
SMILES
FC(F)(F)c1cc(Cl)ccc1I
InChI Key
DRMQJFVDZWIKTE-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClF3I/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H
Names and Synonyms
- 4-Chloro-1-Iodo-2-(Trifluoromethyl)Benzene Synonym
- Benzene, 4-chloro-1-iodo-2-(trifluoromethyl)- Synonym
- Toluene, 5-chloro-α,α,α-trifluoro-2-iodo- Synonym
- 4-Chloro-1-iodo-2-(trifluoromethyl)benzene Synonym
- 4-Chloro-2-(trifluoromethyl)iodobenzene Synonym
- 4-Chloro-1-iodo-2-trifluoromethylbenzene Synonym
- 2-Iodo-5-chlorobenzotrifluoride Synonym
- 5-Chloro-2-iodobenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.45 g/mol | CAS Common Chemistry |
| 306.452 g/mol | RDKit | |
| 306.449 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC(Cl)=CC=C1I | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClF3I/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=DRMQJFVDZWIKTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-1-iodo-2-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.963400000000001 | RDKit |
| 3.9634 | RDKit | |
| 4.02 | chempirical lib | |
| Molar Refractivity | 49.17100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 305.892010436 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 = 306.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3ClF3I.
