Back to Search
4-Bromo-2,6-Di-Tert-Butylphenol
CAS: 1139-52-2 | C14H21BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1139-52-2
Molecular Formula:
C14H21BrO
Molecular Mass:
285.22 g/mol
Names and Synonyms:
4-Bromo-2,6-Di-Tert-Butylphenol
Phenol, 4-bromo-2,6-bis(1,1-dimethylethyl)-
Phenol, 4-bromo-2,6-di-tert-butyl-
4-Bromo-2,6-bis(1,1-dimethylethyl)phenol
4-Bromo-2,6-di-tert-butylphenol
2,6-Di-tert-butyl-4-bromophenol
NSC 169952
NSC 98406
4-Hydroxy-3,5-di(tert-butyl)bromobenzene
Identifiers:
SMILES:
CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1O
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
Key Properties
Boiling Point
126-128 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
81 °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 | 126-128 °C @ Press: 4 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 73.20680000000004 | RDKit |
