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5-(3-Bromophenyl)-2H-Tetrazole
CAS: 3440-99-1 | C7H5BrN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3440-99-1
Molecular Formula:
C7H5BrN4
Molecular Mass:
225.05 g/mol
Names and Synonyms:
5-(3-Bromophenyl)-2H-Tetrazole
2H-Tetrazole, 5-(3-bromophenyl)-
Tetrazole, 5-(m-bromophenyl)-
1H-Tetrazole, 5-(3-bromophenyl)-
5-(3-Bromophenyl)-2H-tetrazole
5-(m-Bromophenyl)tetrazole
5-(3-Bromophenyl)-1H-tetrazole
Identifiers:
SMILES:
Brc1cccc(-c2nn[nH]n2)c1
InChI:
InChI=1S/C7H5BrN4/c8-6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
Key Properties
Melting Point
145-146 °C (decomp)
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 | 225.05 g/mol | CAS Common Chemistry |
| 225.049 g/mol | RDKit | |
| 223.96975826 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=CC(=C1)C2=NN=NN2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrN4/c8-6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UVKPUDRFBHSFJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-146 °C (decomp) | CAS Common Chemistry |
| Name | 5-(3-Bromophenyl)-2H-tetrazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| LogP | 1.6291999999999993 | RDKit |
| Molar Refractivity | 47.313700000000004 | RDKit |
