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Molecule
1-Iodo-3-(Trifluoromethyl)Benzene
CAS: 401-81-0 · C7H4F3I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 401-81-0
- Molecular Formula
- C7H4F3I
- Molecular Mass
- 272.01 g/mol
Identifiers
CAS Registry Number
401-81-0
SMILES
FC(F)(F)c1cccc(I)c1
InChI Key
IGISPMBUGPHLBY-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H
Names and Synonyms
- 1-Iodo-3-(Trifluoromethyl)Benzene Synonym
- Benzene, 1-iodo-3-(trifluoromethyl)- Synonym
- Toluene, α,α,α-trifluoro-m-iodo- Synonym
- 1-Iodo-3-(trifluoromethyl)benzene Synonym
- α,α,α-Trifluoro-m-iodotoluene Synonym
- m-(Trifluoromethyl)iodobenzene Synonym
- 3-(Trifluoromethyl)iodobenzene Synonym
- m-Iodobenzotrifluoride Synonym
- 3-Iodo-1-(trifluoromethyl)benzene Synonym
- 3-Iodo-α,α,α-trifluorotoluene Synonym
- 3-Trifluoromethyl-1-iodobenzene Synonym
- 3-(Trifluoromethyl)phenyl iodide Synonym
- 3-Iodo(trifluoromethyl)benzene Synonym
- 3-Iodobenzotrifluoride Synonym
- NSC 88322 Synonym
- 1-Trifluoromethyl-3-iodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.01 g/mol | CAS Common Chemistry |
| 272.00699999999995 g/mol | RDKit | |
| 272.007 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(I)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=IGISPMBUGPHLBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Iodo-3-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.3100000000000005 | RDKit |
| 3.31 | RDKit | |
| 3.45 | chempirical lib | |
| Molar Refractivity | 44.16100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 271.930982788 g/mol | RDKit |
| Boiling Point | 82.0-82.5 °C @ 25 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.
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MW = 272.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4F3I.
