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Molecule
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
Identifiers
CAS Registry Number
328-72-3
SMILES
FC(F)(F)c1cc(Cl)cc(C(F)(F)F)c1
InChI Key
OXMBWPJFVUPOFO-UHFFFAOYSA-N
InChI
InChI=1S/C8H3ClF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H
Names and Synonyms
- 1-Chloro-3,5-Bis(Trifluoromethyl)Benzene Systematic Name
- Benzene, 1-chloro-3,5-bis(trifluoromethyl)- Synonym
- 1-Chloro-3,5-bis(trifluoromethyl)benzene Synonym
- 3,5-Bis(trifluoromethyl)chlorobenzene Synonym
- 5-Chloro-1,3-bis(trifluoromethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.55 g/mol | CAS Common Chemistry |
| 248.55299999999997 g/mol | RDKit | |
| 248.553 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 |
| 4.3776 | RDKit | |
| 4.35 | chempirical lib | |
| Molar Refractivity | 41.456 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 247.982747096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 248.55 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
