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Molecule
3,4′,5-Tribromosalicylanilide
CAS: 87-10-5 · C13H8Br3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87-10-5
- Molecular Formula
- C13H8Br3NO2
- Molecular Mass
- 449.92 g/mol
Identifiers
CAS Registry Number
87-10-5
SMILES
O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O
InChI Key
KVSKGMLNBAPGKH-UHFFFAOYSA-N
InChI
InChI=1S/C13H8Br3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19)
Names and Synonyms
- 3,4′,5-Tribromosalicylanilide Systematic Name
- Benzamide, 3,5-dibromo-N-(4-bromophenyl)-2-hydroxy- Synonym
- Salicylanilide, 3,4′,5-tribromo- Synonym
- 3,5-Dibromo-N-(4-bromophenyl)-2-hydroxybenzamide Synonym
- 3,5-Dibromo-6-hydroxybenz-p-bromanilide Synonym
- Temasept II Synonym
- Temasept IV Synonym
- 3,4′,5-Tribromosalicylanilide Synonym
- Tribromsalan Synonym
- Tempasept II Synonym
- 3,5-Dibromosalicylic acid p-bromoanilide Synonym
- Trisanyl Synonym
- Vancide TBS Synonym
- Sherstat TBS Synonym
- Tuasal 100 Synonym
- Trisanil Synonym
- Agramed Synonym
- WR 34912 Synonym
- TBS Synonym
- Tuasol Synonym
- NSC 20526 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 449.92 g/mol | CAS Common Chemistry |
| 449.92400000000004 g/mol | RDKit | |
| 449.924 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(Br)C=C1)C=2C=C(Br)C=C(Br)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C13H8Br3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=KVSKGMLNBAPGKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227 °C | CAS Common Chemistry |
| Name | 3,4′,5-Tribromosalicylanilide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 4.932000000000001 | RDKit |
| 4.932 | RDKit | |
| Molar Refractivity | 85.60200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 446.81051479599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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.
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MW = 449.92 g/mol. Edit any field — others recompute live.
