Back to Search
Molecule
Allyl 2,4,6-Tribromophenyl Ether
CAS: 3278-89-5 · C9H7Br3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3278-89-5
- Molecular Formula
- C9H7Br3O
- Molecular Mass
- 370.87 g/mol
Identifiers
CAS Registry Number
3278-89-5
SMILES
C=CCOc1c(Br)cc(Br)cc1Br
InChI Key
RZLLIOPGUFOWOD-UHFFFAOYSA-N
InChI
InChI=1S/C9H7Br3O/c1-2-3-13-9-7(11)4-6(10)5-8(9)12/h2,4-5H,1,3H2
Names and Synonyms
- Allyl 2,4,6-Tribromophenyl Ether Systematic Name
- Benzene, 1,3,5-tribromo-2-(2-propen-1-yloxy)- Synonym
- Ether, allyl 2,4,6-tribromophenyl Synonym
- Benzene, 1,3,5-tribromo-2-(2-propenyloxy)- Synonym
- 1,3,5-Tribromo-2-(2-propen-1-yloxy)benzene Synonym
- 2,4,6-Tribromophenyl allyl ether Synonym
- Allyl 2,4,6-tribromophenyl ether Synonym
- Pyroguard FR 100 Synonym
- NSC 35767 Synonym
- TBPAE Synonym
- 1,3,5-Tribromo-2-prop-2-enoxybenzene Synonym
- 2-Allyloxy-1,3,5-tribromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.87 g/mol | CAS Common Chemistry |
| 370.86600000000004 g/mol | RDKit | |
| 370.866 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(Br)C(OCC=C)=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7Br3O/c1-2-3-13-9-7(11)4-6(10)5-8(9)12/h2,4-5H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RZLLIOPGUFOWOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl 2,4,6-tribromophenyl ether | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.538900000000002 | RDKit |
| 4.5389 | RDKit | |
| Molar Refractivity | 65.23400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 367.80470114400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 370.87 g/mol. Edit any field — others recompute live.
