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4-Bromo-3-Methylphenol
CAS: 14472-14-1 | C7H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14472-14-1
Molecular Formula:
C7H7BrO
Molecular Mass:
187.04 g/mol
Names and Synonyms:
4-Bromo-3-Methylphenol
Phenol, 4-bromo-3-methyl-
m-Cresol, 4-bromo-
4-Bromo-3-methylphenol
4-Bromo-m-cresol
p-Bromo-m-xylenol
2-Bromo-5-hydroxytoluene
3-Methyl-4-bromophenol
Identifiers:
SMILES:
Cc1cc(O)ccc1Br
InChI:
InChI=1S/C7H7BrO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
Key Properties
Boiling Point
123-142 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
63.5 °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 | |
| Boiling Point | 123-142 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(O)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GPOQODYGMUTOQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63.5 °C | CAS Common Chemistry |
| Name | 4-Bromo-3-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.463120000000001 | RDKit |
| Molar Refractivity | 40.54380000000002 | RDKit |
