Back to Search
Molecule
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
Identifiers
CAS Registry Number
100-39-0
SMILES
BrCc1ccccc1
InChI Key
AGEZXYOZHKGVCM-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
Names and Synonyms
- Benzyl Bromide Common Name
- Benzene, (bromomethyl)- Synonym
- Toluene, α-bromo- Synonym
- (Bromomethyl)benzene Synonym
- Benzyl bromide Synonym
- α-Bromotoluene Synonym
- ω-Bromotoluene Synonym
- (Bromophenyl)methane Synonym
- Phenylmethyl bromide Synonym
- NSC 8041 Synonym
- 1-(Bromomethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.04 g/mol | CAS Common Chemistry |
| 171.037 g/mol | RDKit | |
| Density | 1.74 g/cm³ | CAS Common Chemistry |
| 1.7380 g/cm3 @ 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 |
| 2.42 | chempirical lib | |
| Molar Refractivity | 39.07300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 169.973112324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 171.04 g/mol; density = 1.740 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7Br.
