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2-Bromo-4-Chloroanisole
CAS: 60633-25-2 | C7H6BrClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60633-25-2
Molecular Formula:
C7H6BrClO
Molecular Mass:
221.48 g/mol
Names and Synonyms:
2-Bromo-4-Chloroanisole
Benzene, 2-bromo-4-chloro-1-methoxy-
2-Bromo-4-chloro-1-methoxybenzene
2-Bromo-4-chloroanisole
4-Chloro-2-bromoanisole
1-Bromo-5-chloro-2-methoxybenzene
Identifiers:
SMILES:
COc1ccc(Cl)cc1Br
InChI:
InChI=1S/C7H6BrClO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,1H3
Key Properties
Boiling Point
127-130 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
29-30 °C
CAS Common Chemistry
Density
1.62 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 | 221.48 g/mol | CAS Common Chemistry |
| 221.481 g/mol | RDKit | |
| 219.929054592 g/mol | RDKit | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.6170 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 127-130 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(OC)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrClO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YJEMGEBDXDPBSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29-30 °C | CAS Common Chemistry |
| Name | 2-Bromo-4-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 |
