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Molecule
1-Methyl-2-(Trifluoromethyl)Benzene
CAS: 13630-19-8 · C8H7F3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13630-19-8
- Molecular Formula
- C8H7F3
- Molecular Mass
- 160.14 g/mol
Identifiers
CAS Registry Number
13630-19-8
SMILES
Cc1ccccc1C(F)(F)F
InChI Key
DVFVNJHIVAPTMS-UHFFFAOYSA-N
InChI
InChI=1S/C8H7F3/c1-6-4-2-3-5-7(6)8(9,10)11/h2-5H,1H3
Names and Synonyms
- 1-Methyl-2-(Trifluoromethyl)Benzene Systematic Name
- Benzene, 1-methyl-2-(trifluoromethyl)- Synonym
- o-Xylene, α,α,α-trifluoro- Synonym
- 1-Methyl-2-(trifluoromethyl)benzene Synonym
- 2-(Trifluoromethyl)toluene Synonym
- o-(Trifluoromethyl)toluene Synonym
- 2-Methyl-1-(trifluoromethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.14 g/mol | CAS Common Chemistry |
| 160.13799999999998 g/mol | RDKit | |
| 160.138 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1740 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Boiling Point | 125-126 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F3/c1-6-4-2-3-5-7(6)8(9,10)11/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DVFVNJHIVAPTMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-126 °C | CAS Common Chemistry |
| Name | 1-Methyl-2-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.013820000000001 | RDKit |
| 3.0138 | RDKit | |
| 2.92 | chempirical lib | |
| Molar Refractivity | 36.181000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 160.049984884 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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 = 160.14 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7F3.
