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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
Names and Synonyms:
3,4′,5-Tribromosalicylanilide
Benzamide, 3,5-dibromo-N-(4-bromophenyl)-2-hydroxy-
Salicylanilide, 3,4′,5-tribromo-
3,5-Dibromo-N-(4-bromophenyl)-2-hydroxybenzamide
3,5-Dibromo-6-hydroxybenz-p-bromanilide
Temasept II
Temasept IV
3,4′,5-Tribromosalicylanilide
Tribromsalan
Tempasept II
3,5-Dibromosalicylic acid p-bromoanilide
Trisanyl
Vancide TBS
Sherstat TBS
Tuasal 100
Trisanil
Agramed
WR 34912
TBS
Tuasol
NSC 20526
Identifiers:
SMILES:
O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O
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)
Key Properties
Melting Point
227 °C
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 | 449.92 g/mol | CAS Common Chemistry |
| 449.92400000000004 g/mol | RDKit | |
| 446.81051479599995 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 |
| Molar Refractivity | 85.60200000000002 | RDKit |
