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Molecule
1-Ethenyl-2-(Trifluoromethyl)Benzene
CAS: 395-45-9 · C9H7F3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 395-45-9
- Molecular Formula
- C9H7F3
- Molecular Mass
- 172.15 g/mol
Identifiers
CAS Registry Number
395-45-9
SMILES
C=Cc1ccccc1C(F)(F)F
InChI Key
VGWWQZSCLBZOGK-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3/c1-2-7-5-3-4-6-8(7)9(10,11)12/h2-6H,1H2
Names and Synonyms
- 1-Ethenyl-2-(Trifluoromethyl)Benzene Synonym
- Benzene, 1-ethenyl-2-(trifluoromethyl)- Synonym
- Styrene, o-(trifluoromethyl)- Synonym
- 1-Ethenyl-2-(trifluoromethyl)benzene Synonym
- 2-(Trifluoromethyl)styrene Synonym
- o-Trifluoromethylstyrene Synonym
- 1-(Trifluoromethyl)-2-vinylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.15 g/mol | CAS Common Chemistry |
| 172.14899999999994 g/mol | RDKit | |
| 172.149 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1C=C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3/c1-2-7-5-3-4-6-8(7)9(10,11)12/h2-6H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VGWWQZSCLBZOGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethenyl-2-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.3484000000000016 | RDKit |
| 3.3484 | RDKit | |
| Molar Refractivity | 41.53500000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 172.049984884 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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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.
External Resources
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MW = 172.15 g/mol. Edit any field — others recompute live.
