Back to Search
4-Bromoanisole
CAS: 104-92-7 | C7H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-92-7
Molecular Formula:
C7H7BrO
Molecular Mass:
187.04 g/mol
Names and Synonyms:
4-Bromoanisole
Benzene, 1-bromo-4-methoxy-
Anisole, p-bromo-
1-Bromo-4-methoxybenzene
p-Bromoanisole
4-Bromoanisole
p-Bromanisole
p-Bromophenyl methyl ether
4-Methoxy-1-bromobenzene
p-Methoxyphenyl bromide
p-Methoxybromobenzene
4-Methoxybromobenzene
4-Anisyl bromide
4-Methoxyphenyl bromide
p-Anisyl bromide
4-Bromomethoxybenzene
p-Bromomethoxybenzene
4-Bromo-1-methoxybenzene
1-Methoxy-4-bromobenzene
NSC 8042
4-Bromoanisol
Identifiers:
SMILES:
COc1ccc(Br)cc1
InChI:
InChI=1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
Key Properties
Boiling Point
215 °C
CAS Common Chemistry
Melting Point
13.5 °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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Bromoanisole | CAS Common Chemistry |
| Boiling Point | 215 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QJPJQTDYNZXKQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 13.5 °C | CAS Common Chemistry |
| Name | 4-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 | 2.4577 | RDKit |
| Molar Refractivity | 40.69400000000002 | RDKit |
