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2-Bromo-4-Methoxyphenol
CAS: 17332-11-5 | C7H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17332-11-5
Molecular Formula:
C7H7BrO2
Molecular Mass:
203.04 g/mol
Names and Synonyms:
2-Bromo-4-Methoxyphenol
Phenol, 2-bromo-4-methoxy-
2-Bromo-4-methoxyphenol
NSC 168509
2-Bromo-4-methoxybenzenol
Identifiers:
SMILES:
COc1ccc(O)c(Br)c1
InChI:
InChI=1S/C7H7BrO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
Key Properties
Boiling Point
146 °C @ Press: 30 Torr
CAS Common Chemistry
Melting Point
77-78 °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 | 203.04 g/mol | CAS Common Chemistry |
| 203.03499999999997 g/mol | RDKit | |
| 201.962941564 g/mol | RDKit | |
| Boiling Point | 146 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC(OC)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LTMSUXSPKZRMAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | 2-Bromo-4-methoxyphenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.1632999999999996 | RDKit |
| Molar Refractivity | 42.358800000000016 | RDKit |
