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Molecule
1,3-Dichloro-2-Iodo-5-(Trifluoromethyl)Benzene
CAS: 175205-56-8 · C7H2Cl2F3I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175205-56-8
- Molecular Formula
- C7H2Cl2F3I
- Molecular Mass
- 340.90 g/mol
Identifiers
CAS Registry Number
175205-56-8
SMILES
FC(F)(F)c1cc(Cl)c(I)c(Cl)c1
InChI Key
RLCCFAVBZGICHD-UHFFFAOYSA-N
InChI
InChI=1S/C7H2Cl2F3I/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-2H
Names and Synonyms
- 1,3-Dichloro-2-Iodo-5-(Trifluoromethyl)Benzene Synonym
- Benzene, 1,3-dichloro-2-iodo-5-(trifluoromethyl)- Synonym
- 1,3-Dichloro-2-iodo-5-(trifluoromethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.90 g/mol | CAS Common Chemistry |
| 340.89700000000005 g/mol | RDKit | |
| 340.897 g/mol | RDKit | |
| 340.891 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC(Cl)=C(I)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H2Cl2F3I/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=RLCCFAVBZGICHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dichloro-2-iodo-5-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 4.6168000000000005 | RDKit |
| 4.6168 | RDKit | |
| 4.59 | chempirical lib | |
| Molar Refractivity | 54.181000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 339.853038084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| 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 = 340.90 g/mol. Edit any field — others recompute live.
