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Molecule
2-Methylbenzyl Bromide
CAS: 89-92-9 · C8H9Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89-92-9
- Molecular Formula
- C8H9Br
- Molecular Mass
- 185.06 g/mol
Identifiers
CAS Registry Number
89-92-9
SMILES
Cc1ccccc1CBr
InChI Key
WGVYCXYGPNNUQA-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Br/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3
Names and Synonyms
- 2-Methylbenzyl Bromide Synonym
- Benzene, 1-(bromomethyl)-2-methyl- Synonym
- o-Xylene, α-bromo- Synonym
- 1-(Bromomethyl)-2-methylbenzene Synonym
- α-Bromo-o-xylene Synonym
- 2-Methylbenzyl bromide Synonym
- 2-Xylyl bromide Synonym
- 2-(Bromomethyl)toluene Synonym
- o-Methylbenzyl bromide Synonym
- o-Xylyl bromide Synonym
- NSC 60145 Synonym
- o-(Bromomethyl)toluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.06 g/mol | CAS Common Chemistry |
| 185.064 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.381 g/cm3 @ 23 °C | CAS Common Chemistry | |
| Canonical SMILES | BrCC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Br/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGVYCXYGPNNUQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 21 °C | CAS Common Chemistry |
| Name | 2-Methylbenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.889920000000002 | RDKit |
| 2.8899 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 43.81000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 183.988762388 g/mol | RDKit |
| Boiling Point | 216-217 °C @ 742 Torr | CAS Common Chemistry |
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 |
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200 ppm
180
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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 = 185.06 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9Br.
