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Molecule
4-Methylbenzyl Bromide
CAS: 104-81-4 · C8H9Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-81-4
- Molecular Formula
- C8H9Br
- Molecular Mass
- 185.06 g/mol
Identifiers
CAS Registry Number
104-81-4
SMILES
Cc1ccc(CBr)cc1
InChI Key
WZRKSPFYXUXINF-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Br/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3
Names and Synonyms
- 4-Methylbenzyl Bromide Systematic Name
- Benzene, 1-(bromomethyl)-4-methyl- Synonym
- p-Xylene, α-bromo- Synonym
- 1-(Bromomethyl)-4-methylbenzene Synonym
- α-Bromo-p-xylene Synonym
- p-Methylbenzyl bromide Synonym
- p-Xylyl bromide Synonym
- p-Xylyl α-bromide Synonym
- α-Bromo-p-xylol Synonym
- 4-Methylbenzyl bromide Synonym
- p-(Bromomethyl)toluene Synonym
- 4-(Bromomethyl)toluene Synonym
- NSC 8050 Synonym
- 1-(Bromomethy)-4-methylbenzene 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 | 1.32 g/cm³ | CAS Common Chemistry |
| 1.324 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | BrCC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Br/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WZRKSPFYXUXINF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38 °C | CAS Common Chemistry |
| Name | 4-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 | 2.889920000000001 | 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 | 218-220 °C @ 740 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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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MW = 185.06 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9Br.
