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4-Chloro-3-Iodobenzotrifluoride
CAS: 672-57-1 | C7H3ClF3I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
672-57-1
Molecular Formula:
C7H3ClF3I
Molecular Mass:
306.45 g/mol
Names and Synonyms:
4-Chloro-3-Iodobenzotrifluoride
Benzene, 1-chloro-2-iodo-4-(trifluoromethyl)-
Toluene, 4-chloro-α,α,α-trifluoro-3-iodo-
1-Chloro-2-iodo-4-(trifluoromethyl)benzene
1-Chloro-2-iodo-4-trifluoromethylbenzene
2-Chloro-1-iodo-5-trifluoromethylbenzene
NSC 89703
4-Chloro-3-iodobenzotrifluoride
Identifiers:
SMILES:
FC(F)(F)c1ccc(Cl)c(I)c1
InChI:
InChI=1S/C7H3ClF3I/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H
Key Properties
Boiling Point
74-75 °C @ Press: 5 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.45 g/mol | CAS Common Chemistry |
| 306.452 g/mol | RDKit | |
| 305.892010436 g/mol | RDKit | |
| Boiling Point | 74-75 °C @ Press: 5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 49.171000000000014 | RDKit |
