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Benzyl Bromide
CAS: 100-39-0 | C7H7Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-39-0
Molecular Formula:
C7H7Br
Molecular Mass:
171.04 g/mol
Names and Synonyms:
Benzyl Bromide
Benzene, (bromomethyl)-
Toluene, α-bromo-
(Bromomethyl)benzene
Benzyl bromide
α-Bromotoluene
ω-Bromotoluene
(Bromophenyl)methane
Phenylmethyl bromide
NSC 8041
1-(Bromomethyl)benzene
Identifiers:
SMILES:
BrCc1ccccc1
InChI:
InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
Key Properties
Boiling Point
201 °C
CAS Common Chemistry
Melting Point
-3 °C
CAS Common Chemistry
Density
1.74 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 | 171.04 g/mol | CAS Common Chemistry |
| 171.037 g/mol | RDKit | |
| 169.973112324 g/mol | RDKit | |
| Density | 1.74 g/cm³ | CAS Common Chemistry |
| 1.7380 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzyl_bromide | CAS Common Chemistry |
| Boiling Point | 201 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AGEZXYOZHKGVCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -3 °C | CAS Common Chemistry |
| Name | Benzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.5815 | RDKit |
| Molar Refractivity | 39.07300000000002 | RDKit |
