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1-Bromo-3,5-Bis(1,1-Dimethylethyl)Benzene
CAS: 22385-77-9 | C14H21Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22385-77-9
Molecular Formula:
C14H21Br
Molecular Mass:
269.23 g/mol
Names and Synonyms:
1-Bromo-3,5-Bis(1,1-Dimethylethyl)Benzene
Benzene, 1-bromo-3,5-bis(1,1-dimethylethyl)-
Benzene, 1-bromo-3,5-di-tert-butyl-
1-Bromo-3,5-bis(1,1-dimethylethyl)benzene
3,5-Di-tert-butylbromobenzene
1-Bromo-3,5-di-tert-butylbenzene
3,5-Di-tert-butylphenyl bromide
1-Bromo-3,5-tert-butylbenzene
1,3-Di-tert-butyl-5-bromobenzene
1-Bromo-3,5-ditert-butylbenzene
1-Bromo-3,5-Di-t-butylbenzene
Identifiers:
SMILES:
CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1
InChI:
InChI=1S/C14H21Br/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,1-6H3
Key Properties
Boiling Point
147-148 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
63-64 °C @ Solvent: Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.23 g/mol | CAS Common Chemistry |
| 269.22599999999994 g/mol | RDKit | |
| 268.082662772 g/mol | RDKit | |
| Boiling Point | 147-148 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=C(C=C(C1)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H21Br/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BUOWTUULDKULFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63-64 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 1-Bromo-3,5-bis(1,1-dimethylethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.044100000000005 | RDKit |
| Molar Refractivity | 71.54200000000004 | RDKit |
