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Molecule
5-(3-Bromophenyl)-2H-Tetrazole
CAS: 3440-99-1 · C7H5BrN4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3440-99-1
- Molecular Formula
- C7H5BrN4
- Molecular Mass
- 225.05 g/mol
Identifiers
CAS Registry Number
3440-99-1
SMILES
Brc1cccc(-c2nn[nH]n2)c1
InChI Key
UVKPUDRFBHSFJH-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-(3-Bromophenyl)-2H-Tetrazole Synonym
- 2H-Tetrazole, 5-(3-bromophenyl)- Synonym
- Tetrazole, 5-(m-bromophenyl)- Synonym
- 1H-Tetrazole, 5-(3-bromophenyl)- Synonym
- 5-(3-Bromophenyl)-2H-tetrazole Synonym
- 5-(m-Bromophenyl)tetrazole Synonym
- 5-(3-Bromophenyl)-1H-tetrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.05 g/mol | CAS Common Chemistry |
| 225.049 g/mol | RDKit | |
| 226.057 g/mol | chempirical lib | |
| 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 |
| 1.6292 | RDKit | |
| Molar Refractivity | 47.313700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.96975826 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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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MW = 225.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrN4.
