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4-Methylbenzyl Bromide
CAS: 104-81-4 | C8H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-81-4
Molecular Formula:
C8H9Br
Molecular Mass:
185.06 g/mol
Names and Synonyms:
4-Methylbenzyl Bromide
Benzene, 1-(bromomethyl)-4-methyl-
p-Xylene, α-bromo-
1-(Bromomethyl)-4-methylbenzene
α-Bromo-p-xylene
p-Methylbenzyl bromide
p-Xylyl bromide
p-Xylyl α-bromide
α-Bromo-p-xylol
4-Methylbenzyl bromide
p-(Bromomethyl)toluene
4-(Bromomethyl)toluene
NSC 8050
1-(Bromomethy)-4-methylbenzene
Identifiers:
SMILES:
Cc1ccc(CBr)cc1
InChI:
InChI=1S/C8H9Br/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3
Key Properties
Boiling Point
218-220 °C @ Press: 740 Torr
CAS Common Chemistry
Melting Point
38 °C
CAS Common Chemistry
Density
1.32 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.06 g/mol | CAS Common Chemistry |
| 185.06400000000002 g/mol | RDKit | |
| 183.988762388 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.324 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 218-220 °C @ Press: 740 Torr | 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 |
| Molar Refractivity | 43.81000000000002 | RDKit |
