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Molecule
Benzyl Azide
CAS: 622-79-7 · C7H7N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 622-79-7
- Molecular Formula
- C7H7N3
- Molecular Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
622-79-7
SMILES
[N-]=[N+]=NCc1ccccc1
InChI Key
UDLLFLQFQMACJB-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3/c8-10-9-6-7-4-2-1-3-5-7/h1-5H,6H2
Names and Synonyms
- Benzyl Azide Synonym
- Benzene, (azidomethyl)- Synonym
- Toluene, α-azido- Synonym
- (Azidomethyl)benzene Synonym
- Benzyl azide Synonym
- α-Azidotoluene Synonym
- NSC 26304 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| 133.15399999999997 g/mol | RDKit | |
| 133.154 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0321 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | [N-]=[N+]=NCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3/c8-10-9-6-7-4-2-1-3-5-7/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UDLLFLQFQMACJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157 °C (decomp) | CAS Common Chemistry |
| Name | Benzyl azide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.760000000000005 Ų | RDKit |
| 48.76 Ų | RDKit | |
| 48.51 Ų | chempirical lib | |
| LogP | 2.4969 | RDKit |
| Molar Refractivity | 39.29200000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 133.063997224 g/mol | RDKit |
| Boiling Point | 82.5 °C @ 16.5 Torr | CAS Common Chemistry |
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
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Quick conversion
MW = 133.15 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7N3.
