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Molecule
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
Identifiers
CAS Registry Number
22385-77-9
SMILES
CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1
InChI Key
BUOWTUULDKULFI-UHFFFAOYSA-N
InChI
InChI=1S/C14H21Br/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,1-6H3
Names and Synonyms
- 1-Bromo-3,5-Bis(1,1-Dimethylethyl)Benzene Systematic Name
- Benzene, 1-bromo-3,5-bis(1,1-dimethylethyl)- Synonym
- Benzene, 1-bromo-3,5-di-tert-butyl- Synonym
- 1-Bromo-3,5-bis(1,1-dimethylethyl)benzene Synonym
- 3,5-Di-tert-butylbromobenzene Synonym
- 1-Bromo-3,5-di-tert-butylbenzene Synonym
- 3,5-Di-tert-butylphenyl bromide Synonym
- 1-Bromo-3,5-tert-butylbenzene Synonym
- 1,3-Di-tert-butyl-5-bromobenzene Synonym
- 1-Bromo-3,5-ditert-butylbenzene Synonym
- 1-Bromo-3,5-Di-t-butylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.23 g/mol | CAS Common Chemistry |
| 269.22599999999994 g/mol | RDKit | |
| 269.226 g/mol | RDKit | |
| 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 |
| 5.0441 | RDKit | |
| 5.15 | chempirical lib | |
| Molar Refractivity | 71.54200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 268.082662772 g/mol | RDKit |
| Boiling Point | 147-148 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 269.23 g/mol. Edit any field — others recompute live.
