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5-Bromo-2-Methoxyphenol
CAS: 37942-01-1 | C7H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37942-01-1
Molecular Formula:
C7H7BrO2
Molecular Mass:
203.04 g/mol
Names and Synonyms:
5-Bromo-2-Methoxyphenol
Phenol, 5-bromo-2-methoxy-
5-Bromo-2-methoxyphenol
2-Methoxy-5-bromophenol
3-Hydroxy-4-methoxybromobenzene
Identifiers:
SMILES:
COc1ccc(Br)cc1O
InChI:
InChI=1S/C7H7BrO2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,9H,1H3
Key Properties
Boiling Point
150 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
62-65 °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 |
| 203.035 g/mol | RDKit | |
| 201.962941564 g/mol | RDKit | |
| Boiling Point | 150 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(OC)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrO2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OLSJHVZRUFFIPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62-65 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-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 | 2.163300000000001 | RDKit |
| Molar Refractivity | 42.358800000000016 | RDKit |
