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Molecule
4-Chloro-3-Iodobenzotrifluoride
CAS: 672-57-1 · C7H3ClF3I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 672-57-1
- Molecular Formula
- C7H3ClF3I
- Molecular Mass
- 306.45 g/mol
Identifiers
CAS Registry Number
672-57-1
SMILES
FC(F)(F)c1ccc(Cl)c(I)c1
InChI Key
SSLWFPKNYZEOTH-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClF3I/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H
Names and Synonyms
- 4-Chloro-3-Iodobenzotrifluoride Synonym
- Benzene, 1-chloro-2-iodo-4-(trifluoromethyl)- Synonym
- Toluene, 4-chloro-α,α,α-trifluoro-3-iodo- Synonym
- 1-Chloro-2-iodo-4-(trifluoromethyl)benzene Synonym
- 1-Chloro-2-iodo-4-trifluoromethylbenzene Synonym
- 2-Chloro-1-iodo-5-trifluoromethylbenzene Synonym
- NSC 89703 Synonym
- 4-Chloro-3-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=C(Cl)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClF3I/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SSLWFPKNYZEOTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-3-iodobenzotrifluoride | 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 | 49.171000000000014 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 |
| Boiling Point | 74-75 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
