Back to Search
Molecule
4-Bromo-3-Methylanisole
CAS: 27060-75-9 · C8H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 27060-75-9
- Molecular Formula
- C8H9BrO
- Molecular Mass
- 201.06 g/mol
Identifiers
CAS Registry Number
27060-75-9
SMILES
COc1ccc(Br)c(C)c1
InChI Key
BLZNSXFQRKVFRP-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BrO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3
Names and Synonyms
- 4-Bromo-3-Methylanisole Systematic Name
- Benzene, 1-bromo-4-methoxy-2-methyl- Synonym
- Anisole, 4-bromo-3-methyl- Synonym
- 1-Bromo-4-methoxy-2-methylbenzene Synonym
- 2-Bromo-5-methoxytoluene Synonym
- 4-Bromo-3-methylanisole Synonym
- 3-Methyl-4-bromoanisole Synonym
- 1-Bromo-2-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 | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.919 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | BrC1=CC=C(OC)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BLZNSXFQRKVFRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16.5 °C | CAS Common Chemistry |
| Name | 4-Bromo-3-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 | 108.5 °C @ 12 Torr | CAS Common Chemistry |
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 = 201.06 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9BrO.
