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1-Chloro-3,5-Bis(Trifluoromethyl)Benzene
CAS: 328-72-3 | C8H3ClF6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
328-72-3
Molecular Formula:
C8H3ClF6
Molecular Mass:
248.55 g/mol
Names and Synonyms:
1-Chloro-3,5-Bis(Trifluoromethyl)Benzene
Benzene, 1-chloro-3,5-bis(trifluoromethyl)-
1-Chloro-3,5-bis(trifluoromethyl)benzene
3,5-Bis(trifluoromethyl)chlorobenzene
5-Chloro-1,3-bis(trifluoromethyl)benzene
Identifiers:
SMILES:
FC(F)(F)c1cc(Cl)cc(C(F)(F)F)c1
InChI:
InChI=1S/C8H3ClF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H
Key Properties
Boiling Point
138 °C
CAS Common Chemistry
Melting Point
-25 °C
CAS Common Chemistry
Density
1.50 g/cm³
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 | 248.55 g/mol | CAS Common Chemistry |
| 248.55299999999997 g/mol | RDKit | |
| 247.982747096 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.5 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 138 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC(Cl)=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3ClF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=OXMBWPJFVUPOFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -25 °C | CAS Common Chemistry |
| Name | 1-Chloro-3,5-bis(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 4.377600000000001 | RDKit |
| Molar Refractivity | 41.456 | RDKit |
