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Molecule
4-Bromo-2-Methylanisole
CAS: 14804-31-0 · C8H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14804-31-0
- Molecular Formula
- C8H9BrO
- Molecular Mass
- 201.06 g/mol
Identifiers
CAS Registry Number
14804-31-0
SMILES
COc1ccc(Br)cc1C
InChI Key
UDLRGQOHGYWLCS-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BrO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,1-2H3
Names and Synonyms
- 4-Bromo-2-Methylanisole Systematic Name
- Benzene, 4-bromo-1-methoxy-2-methyl- Synonym
- Anisole, 4-bromo-2-methyl- Synonym
- 4-Bromo-1-methoxy-2-methylbenzene Synonym
- 2-Methoxy-5-bromotoluene Synonym
- 5-Bromo-2-methoxytoluene Synonym
- 4-Bromo-2-methylanisole Synonym
- 1-Bromo-4-methoxy-3-methylbenzene Synonym
- 1-Methoxy-2-methyl-4-bromobenzene Synonym
- 1-Bromo-3-methyl-4-methoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.06 g/mol | CAS Common Chemistry |
| 201.063 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(OC)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UDLRGQOHGYWLCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67.5-68.5 °C | CAS Common Chemistry |
| Name | 4-Bromo-2-methylanisole | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.766120000000001 | RDKit |
| 2.7661 | RDKit | |
| 2.52 | chempirical lib | |
| Molar Refractivity | 45.43100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 199.983677008 g/mol | RDKit |
| Boiling Point | 126-128 °C @ 10 Torr | CAS Common Chemistry |
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 |
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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.
External Resources
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Related
Related molecules
Other compounds with formula C8H9BrO.
