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5-Bromo-2-Chloroanisole
CAS: 16817-43-9 | C7H6BrClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16817-43-9
Molecular Formula:
C7H6BrClO
Molecular Mass:
221.48 g/mol
Names and Synonyms:
5-Bromo-2-Chloroanisole
Benzene, 4-bromo-1-chloro-2-methoxy-
Anisole, 5-bromo-2-chloro-
4-Bromo-1-chloro-2-methoxybenzene
2-Chloro-5-bromoanisole
5-Bromo-2-chloroanisole
4-Chloro-3-methoxybromobenzene
5-Bromo-2-chloro-1-methoxybenzene
3-Bromo-6-chloroanisole
1-Bromo-4-chloro-3-methoxybenzene
Identifiers:
SMILES:
COc1cc(Br)ccc1Cl
InChI:
InChI=1S/C7H6BrClO/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,1H3
Key Properties
Boiling Point
114 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
27-28 °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 | 221.48 g/mol | CAS Common Chemistry |
| 221.481 g/mol | RDKit | |
| 219.929054592 g/mol | RDKit | |
| Boiling Point | 114 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(Br)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrClO/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UAMVKOTWSHJOSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27-28 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-chloroanisole | 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 | 3.1111000000000013 | RDKit |
| Molar Refractivity | 45.704000000000015 | RDKit |
