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Molecule
2-Bromo-4-Tert-Butylphenol
CAS: 2198-66-5 · C10H13BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2198-66-5
- Molecular Formula
- C10H13BrO
- Molecular Mass
- 229.12 g/mol
Identifiers
CAS Registry Number
2198-66-5
SMILES
CC(C)(C)c1ccc(O)c(Br)c1
InChI Key
FFRLMQPMGIMHHQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H13BrO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3
Names and Synonyms
- 2-Bromo-4-Tert-Butylphenol Systematic Name
- Phenol, 2-bromo-4-(1,1-dimethylethyl)- Synonym
- Phenol, 2-bromo-4-tert-butyl- Synonym
- 2-Bromo-4-(1,1-dimethylethyl)phenol Synonym
- 2-Bromo-4-tert-butylphenol Synonym
- 4-tert-Butyl-2-bromophenol Synonym
- NSC 2360 Synonym
- 2-Bromo-4-tert-butylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.12 g/mol | CAS Common Chemistry |
| 229.11699999999996 g/mol | RDKit | |
| 229.117 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC(=CC=C1O)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13BrO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FFRLMQPMGIMHHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | 2-Bromo-4-tert-butylphenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.452200000000002 | RDKit |
| 3.4522 | RDKit | |
| 3.3 | chempirical lib | |
| Molar Refractivity | 54.506800000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 228.014977136 g/mol | RDKit |
| Boiling Point | 113 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 229.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13BrO.
