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2-Bromoanisole
CAS: 578-57-4 | C7H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
578-57-4
Molecular Formula:
C7H7BrO
Molecular Mass:
187.04 g/mol
Names and Synonyms:
2-Bromoanisole
Benzene, 1-bromo-2-methoxy-
Anisole, o-bromo-
1-Bromo-2-methoxybenzene
o-Methoxybromobenzene
o-Bromoanisole
o-Bromophenyl methyl ether
2-Bromoanisole
2-Bromo-1-methoxybenzene
o-Methoxyphenyl bromide
2-Methoxyphenyl bromide
2-Methoxybromobenzene
o-Anisyl bromide
o-Bromomethoxybenzene
2-Bromomethoxybenzene
NSC 6977
2-Methoxy-1-bromobenzene
2-Bromo-3-methoxybenzene
Identifiers:
SMILES:
COc1ccccc1Br
InChI:
InChI=1S/C7H7BrO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
Key Properties
Boiling Point
216 °C
CAS Common Chemistry
Melting Point
2.5 °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 |
| 187.03599999999997 g/mol | RDKit | |
| 185.968026944 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Bromoanisole | CAS Common Chemistry |
| Boiling Point | 216 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HTDQSWDEWGSAMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 2.5 °C | CAS Common Chemistry |
| Name | 2-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 |
