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Molecule
2,4,6-Tribromoanisole
CAS: 607-99-8 · C7H5Br3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 607-99-8
- Molecular Formula
- C7H5Br3O
- Molecular Mass
- 344.83 g/mol
Identifiers
CAS Registry Number
607-99-8
SMILES
COc1c(Br)cc(Br)cc1Br
InChI Key
YXTRCOAFNXQTKL-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Br3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
Names and Synonyms
- 2,4,6-Tribromoanisole Systematic Name
- Benzene, 1,3,5-tribromo-2-methoxy- Synonym
- Anisole, 2,4,6-tribromo- Synonym
- 1,3,5-Tribromo-2-methoxybenzene Synonym
- 2,4,6-Tribromoanisole Synonym
- Methyl 2,4,6-tribromophenyl ether Synonym
- NSC 2218 Synonym
- 1-Methoxy-2,4,6-tribromobenzene Synonym
- TBA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.83 g/mol | CAS Common Chemistry |
| 344.828 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 |
| 3.9827 | RDKit | |
| 3.65 | chempirical lib | |
| Molar Refractivity | 56.094000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 341.78905108000004 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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| 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.
External Resources
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MW = 344.83 g/mol; density = 2.490 g/mL. Edit any field — others recompute live.
