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Molecule
4-Bromo-2,6-Di-Tert-Butylphenol
CAS: 1139-52-2 · C14H21BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1139-52-2
- Molecular Formula
- C14H21BrO
- Molecular Mass
- 285.22 g/mol
Identifiers
CAS Registry Number
1139-52-2
SMILES
CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1O
InChI Key
SSQQUEKFNSJLKX-UHFFFAOYSA-N
InChI
InChI=1S/C14H21BrO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3
Names and Synonyms
- 4-Bromo-2,6-Di-Tert-Butylphenol Synonym
- Phenol, 4-bromo-2,6-bis(1,1-dimethylethyl)- Synonym
- Phenol, 4-bromo-2,6-di-tert-butyl- Synonym
- 4-Bromo-2,6-bis(1,1-dimethylethyl)phenol Synonym
- 4-Bromo-2,6-di-tert-butylphenol Synonym
- 2,6-Di-tert-butyl-4-bromophenol Synonym
- NSC 169952 Synonym
- NSC 98406 Synonym
- 4-Hydroxy-3,5-di(tert-butyl)bromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.22 g/mol | CAS Common Chemistry |
| 285.22499999999997 g/mol | RDKit | |
| 285.225 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H21BrO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SSQQUEKFNSJLKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81 °C | CAS Common Chemistry |
| Name | 4-Bromo-2,6-di-tert-butylphenol | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 4.749700000000004 | RDKit |
| 4.7497 | RDKit | |
| 4.86 | chempirical lib | |
| Molar Refractivity | 73.20680000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 284.077577392 g/mol | RDKit |
| Boiling Point | 126-128 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
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MW = 285.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H21BrO.
