Back to Search
Benzyl Azide
CAS: 622-79-7 | C7H7N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622-79-7
Molecular Formula:
C7H7N3
Molecular Weight:
133.15399999999997 g/mol
Names and Synonyms:
Benzyl Azide
Benzene, (azidomethyl)-
Toluene, α-azido-
(Azidomethyl)benzene
Benzyl azide
α-Azidotoluene
NSC 26304
Identifiers:
SMILES:
[N-]=[N+]=NCc1ccccc1
InChI:
InChI=1S/C7H7N3/c8-10-9-6-7-4-2-1-3-5-7/h1-5H,6H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 133.15399999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 133.063997224 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 48.760000000000005 Ų | RDKit |
| Physical Properties | LogP | 2.4969 | RDKit |
| molecular_mass | 133.15 g/mol | Legacy Database | |
| density | 1.03 g/cm³ | Legacy Database | |
| cas-boiling-point | 82.5 °C @ Press: 16.5 Torr | Legacy Database | |
| cas-canonical-smile | [N-]=[N+]=NCC=1C=CC=CC1 | Legacy Database | |
| cas-density | 1.0321 g/cm3 @ Temp: 25 °C | Legacy Database | |
| cas-inchi | InChI=1S/C7H7N3/c8-10-9-6-7-4-2-1-3-5-7/h1-5H,6H2 | Legacy Database | |
| cas-inchi-key | InChIKey=UDLLFLQFQMACJB-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 157 °C (decomp) | Legacy Database | |
| cas-name | Benzyl azide | Legacy Database | |
| Molar | Molar Refractivity | 39.29200000000002 | RDKit |
