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Molecule
4-Bromo-2-Methylphenol
CAS: 2362-12-1 · C7H7BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2362-12-1
- Molecular Formula
- C7H7BrO
- Molecular Mass
- 187.04 g/mol
Identifiers
CAS Registry Number
2362-12-1
SMILES
Cc1cc(Br)ccc1O
InChI Key
IWJGMJHAIUBWKT-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
Names and Synonyms
- 4-Bromo-2-Methylphenol Systematic Name
- o-Cresol, 4-bromo- Synonym
- Phenol, 4-bromo-2-methyl- Synonym
- 4-Bromo-2-methylphenol Synonym
- 4-Bromo-o-cresol Synonym
- 3-Bromo-6-hydroxytoluene Synonym
- 2-Methyl-4-bromophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.04 g/mol | CAS Common Chemistry |
| 187.03600000000003 g/mol | RDKit | |
| 187.036 g/mol | RDKit | |
| Boiling Point | 235 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(O)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IWJGMJHAIUBWKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64.7 °C | CAS Common Chemistry |
| Name | 4-Bromo-2-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 | 2.4631200000000004 | RDKit |
| 2.4631 | RDKit | |
| Molar Refractivity | 40.54380000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 185.968026944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 187.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7BrO.
