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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
Names and Synonyms:
2-Bromo-4-Tert-Butylphenol
Phenol, 2-bromo-4-(1,1-dimethylethyl)-
Phenol, 2-bromo-4-tert-butyl-
2-Bromo-4-(1,1-dimethylethyl)phenol
2-Bromo-4-tert-butylphenol
4-tert-Butyl-2-bromophenol
NSC 2360
2-Bromo-4-tert-butylphenol
Identifiers:
SMILES:
CC(C)(C)c1ccc(O)c(Br)c1
InChI:
InChI=1S/C10H13BrO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3
Key Properties
Boiling Point
113 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
52 °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 | 229.12 g/mol | CAS Common Chemistry |
| 229.11699999999996 g/mol | RDKit | |
| 228.014977136 g/mol | RDKit | |
| Boiling Point | 113 °C @ Press: 9 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 54.506800000000034 | RDKit |
