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2-Bromo-4,6-Di-Tert-Butylphenol
CAS: 20834-61-1 | C14H21BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20834-61-1
Molecular Formula:
C14H21BrO
Molecular Mass:
285.22 g/mol
Names and Synonyms:
2-Bromo-4,6-Di-Tert-Butylphenol
Phenol, 2-bromo-4,6-bis(1,1-dimethylethyl)-
Phenol, 2-bromo-4,6-di-tert-butyl-
2-Bromo-4,6-bis(1,1-dimethylethyl)phenol
2-Bromo-4,6-di-tert-butylphenol
2-Bromo-4,6-bis(tert-butyl)phenol
4,6-Di(tert-butyl)-2-bromophenol
6-Bromo-2,4-tert-butylphenol
2-Bromo-4,6-ditert-butylphenol
Identifiers:
SMILES:
CC(C)(C)c1cc(Br)c(O)c(C(C)(C)C)c1
InChI:
InChI=1S/C14H21BrO/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,16H,1-6H3
Key Properties
Boiling Point
141-142 °C
CAS Common Chemistry
Melting Point
59-61 °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 | 285.22 g/mol | CAS Common Chemistry |
| 285.22499999999997 g/mol | RDKit | |
| 284.077577392 g/mol | RDKit | |
| Boiling Point | 141-142 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=C(C=C(C1O)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H21BrO/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,16H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DIWZVAHZEOFSLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-61 °C | CAS Common Chemistry |
| Name | 2-Bromo-4,6-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 |
| Molar Refractivity | 73.20680000000004 | RDKit |
