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Molecule
2-Bromo-4-Methylphenol
CAS: 6627-55-0 · C7H7BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6627-55-0
- Molecular Formula
- C7H7BrO
- Molecular Mass
- 187.04 g/mol
Identifiers
CAS Registry Number
6627-55-0
SMILES
Cc1ccc(O)c(Br)c1
InChI Key
MTIDYGLTAOZOGU-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
Names and Synonyms
- 2-Bromo-4-Methylphenol Synonym
- Phenol, 2-bromo-4-methyl- Synonym
- p-Cresol, 2-bromo- Synonym
- 2-Bromo-4-methylphenol Synonym
- 2-Bromo-p-cresol Synonym
- 3-Bromo-4-hydroxytoluene Synonym
- 2-Bromo-4-cresol Synonym
- NSC 60115 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.04 g/mol | CAS Common Chemistry |
| 187.036 g/mol | RDKit | |
| Boiling Point | 245-247 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC(=CC=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MTIDYGLTAOZOGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54-55 °C | CAS Common Chemistry |
| Name | 2-Bromo-4-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 | 2.46312 | RDKit |
| 2.4631 | RDKit | |
| Molar Refractivity | 40.54380000000001 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
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.
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.
