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3-Bromoanisole
CAS: 2398-37-0 | C7H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2398-37-0
Molecular Formula:
C7H7BrO
Molecular Mass:
187.04 g/mol
Names and Synonyms:
3-Bromoanisole
Benzene, 1-bromo-3-methoxy-
Anisole, m-bromo-
1-Bromo-3-methoxybenzene
m-Bromophenyl methyl ether
3-Bromoanisole
3-Methoxy-1-bromobenzene
m-Bromoanisole
3-Methoxybromobenzene
m-Bromomethoxybenzene
m-Methoxybromobenzene
m-Anisyl bromide
3-Methoxyphenyl bromide
m-Methoxyphenyl bromide
m-Bromoanisole
NSC 82293
3-Bromobenzene methyl ether
Identifiers:
SMILES:
COc1cccc(Br)c1
InChI:
InChI=1S/C7H7BrO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
Key Properties
Boiling Point
211 °C
CAS Common Chemistry
Melting Point
106.7 °C
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 | 187.04 g/mol | CAS Common Chemistry |
| 187.036 g/mol | RDKit | |
| 185.968026944 g/mol | RDKit | |
| Boiling Point | 211 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=CC(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PLDWAJLZAAHOGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106.7 °C | CAS Common Chemistry |
| Name | 3-Bromoanisole | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.457700000000001 | RDKit |
| Molar Refractivity | 40.69400000000002 | RDKit |
