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2,4,6-Tribromoanisole
CAS: 607-99-8 | C7H5Br3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
607-99-8
Molecular Formula:
C7H5Br3O
Molecular Mass:
344.83 g/mol
Names and Synonyms:
2,4,6-Tribromoanisole
Benzene, 1,3,5-tribromo-2-methoxy-
Anisole, 2,4,6-tribromo-
1,3,5-Tribromo-2-methoxybenzene
2,4,6-Tribromoanisole
Methyl 2,4,6-tribromophenyl ether
NSC 2218
1-Methoxy-2,4,6-tribromobenzene
TBA
Identifiers:
SMILES:
COc1c(Br)cc(Br)cc1Br
InChI:
InChI=1S/C7H5Br3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
Key Properties
Boiling Point
298 °C
CAS Common Chemistry
Melting Point
88 °C
CAS Common Chemistry
Density
2.49 g/cm³
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 | 344.83 g/mol | CAS Common Chemistry |
| 344.828 g/mol | RDKit | |
| 341.78905108000004 g/mol | RDKit | |
| Density | 2.49 g/cm³ | CAS Common Chemistry |
| 2.4912 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4,6-Tribromoanisole | CAS Common Chemistry |
| Boiling Point | 298 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=C(Br)C(OC)=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Br3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YXTRCOAFNXQTKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | 2,4,6-Tribromoanisole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.9827000000000012 | RDKit |
| Molar Refractivity | 56.094000000000015 | RDKit |
