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Molecule
3-Methylbenzyl Bromide
CAS: 620-13-3 · C8H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 620-13-3
- Molecular Formula
- C8H9Br
- Molecular Mass
- 185.06 g/mol
Identifiers
CAS Registry Number
620-13-3
SMILES
Cc1cccc(CBr)c1
InChI Key
FWLWTILKTABGKQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Br/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3
Names and Synonyms
- 3-Methylbenzyl Bromide Synonym
- Benzene, 1-(bromomethyl)-3-methyl- Synonym
- m-Xylene, α-bromo- Synonym
- 1-(Bromomethyl)-3-methylbenzene Synonym
- m-Xylyl bromide Synonym
- m-Methylbenzyl bromide Synonym
- 3-Methylbenzyl bromide Synonym
- α-Bromo-m-xylene Synonym
- 3-(Bromomethyl)toluene Synonym
- NSC 60146 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.06 g/mol | CAS Common Chemistry |
| 185.06400000000002 g/mol | RDKit | |
| 185.064 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.3711 g/cm3 @ 23 °C | CAS Common Chemistry | |
| Boiling Point | 212.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC=1C=CC=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Br/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FWLWTILKTABGKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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40
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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Quick conversion
MW = 185.06 g/mol; density = 1.370 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9Br.
