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Molecule
1-(Bromomethyl)-2-Methyl-3-(Trifluoromethyl)Benzene
CAS: 261952-16-3 · C9H8BrF3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 261952-16-3
- Molecular Formula
- C9H8BrF3
- Molecular Mass
- 253.06 g/mol
Identifiers
CAS Registry Number
261952-16-3
SMILES
Cc1c(CBr)cccc1C(F)(F)F
InChI Key
YSABBOPLIUMXKY-UHFFFAOYSA-N
InChI
InChI=1S/C9H8BrF3/c1-6-7(5-10)3-2-4-8(6)9(11,12)13/h2-4H,5H2,1H3
Names and Synonyms
- 1-(Bromomethyl)-2-Methyl-3-(Trifluoromethyl)Benzene Synonym
- Benzene, 1-(bromomethyl)-2-methyl-3-(trifluoromethyl)- Synonym
- 1-(Bromomethyl)-2-methyl-3-(trifluoromethyl)benzene Synonym
- 2-Methyl-3-trifluoromethylbenzyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.06 g/mol | CAS Common Chemistry |
| 253.06099999999998 g/mol | RDKit | |
| 253.061 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(C1C)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H8BrF3/c1-6-7(5-10)3-2-4-8(6)9(11,12)13/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YSABBOPLIUMXKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Bromomethyl)-2-methyl-3-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.9087200000000015 | RDKit |
| 3.9087 | RDKit | |
| 4.06 | chempirical lib | |
| Molar Refractivity | 48.81200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 251.976147016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
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MW = 253.06 g/mol. Edit any field — others recompute live.
