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Molecule
Tris(4-Bromophenyl)Amine
CAS: 4316-58-9 · C18H12Br3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4316-58-9
- Molecular Formula
- C18H12Br3N
- Molecular Mass
- 482.01 g/mol
Identifiers
CAS Registry Number
4316-58-9
SMILES
Brc1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChI Key
ZRXVCYGHAUGABY-UHFFFAOYSA-N
InChI
InChI=1S/C18H12Br3N/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H
Names and Synonyms
- Tris(4-Bromophenyl)Amine Synonym
- Benzenamine, 4-bromo-N,N-bis(4-bromophenyl)- Synonym
- Triphenylamine, 4,4′,4′′-tribromo- Synonym
- 4-Bromo-N,N-bis(4-bromophenyl)benzenamine Synonym
- Tris(p-bromophenyl)amine Synonym
- p,p′,p′′-Tribromotriphenylamine Synonym
- Tris(4-bromophenyl)amine Synonym
- N,N-Diphenyl-4,4′,4′′-tribromoaniline Synonym
- 4,4′,4′′-Tribromotriphenylamine Synonym
- Tri(p-bromophenyl)amine Synonym
- NSC 86666 Synonym
- Tri(4-bromophenyl)amine Synonym
- N,N-Bis(4-bromophenyl)-4-bromoaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 482.01 g/mol | CAS Common Chemistry |
| 482.01300000000003 g/mol | RDKit | |
| 482.013 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(C=C1)N(C2=CC=C(Br)C=C2)C3=CC=C(Br)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H12Br3N/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=ZRXVCYGHAUGABY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-144 °C | CAS Common Chemistry |
| Name | Tris(4-bromophenyl)amine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 7.443900000000004 | RDKit |
| 7.4439 | RDKit | |
| Molar Refractivity | 104.22500000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 478.85198568400006 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 482.01 g/mol. Edit any field — others recompute live.
