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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
Names and Synonyms:
4-Bromo-3-Methylanisole
Benzene, 1-bromo-4-methoxy-2-methyl-
Anisole, 4-bromo-3-methyl-
1-Bromo-4-methoxy-2-methylbenzene
2-Bromo-5-methoxytoluene
4-Bromo-3-methylanisole
3-Methyl-4-bromoanisole
1-Bromo-2-methyl-4-methoxybenzene
Identifiers:
SMILES:
COc1ccc(Br)c(C)c1
InChI:
InChI=1S/C8H9BrO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3
Key Properties
Boiling Point
108.5 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
16.5 °C
CAS Common Chemistry
Density
0.92 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 | 201.06 g/mol | CAS Common Chemistry |
| 201.063 g/mol | RDKit | |
| 199.983677008 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.919 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 108.5 °C @ Press: 12 Torr | 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 |
| Molar Refractivity | 45.43100000000002 | RDKit |
