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Molecule
1-Bromo-4-Tert-Butylbenzene
CAS: 3972-65-4 · C10H13Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3972-65-4
- Molecular Formula
- C10H13Br
- Molecular Mass
- 213.12 g/mol
Identifiers
CAS Registry Number
3972-65-4
SMILES
CC(C)(C)c1ccc(Br)cc1
InChI Key
XHCAGOVGSDHHNP-UHFFFAOYSA-N
InChI
InChI=1S/C10H13Br/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3
Names and Synonyms
- 1-Bromo-4-Tert-Butylbenzene Synonym
- Benzene, 1-bromo-4-(1,1-dimethylethyl)- Synonym
- Benzene, 1-bromo-4-tert-butyl- Synonym
- 1-Bromo-4-(1,1-dimethylethyl)benzene Synonym
- p-tert-Butylbromobenzene Synonym
- 1-Bromo-4-tert-butylbenzene Synonym
- p-Bromo-tert-butylbenzene Synonym
- 4-tert-Butyl-1-bromobenzene Synonym
- 1-Bromo-4-t-butylbenzene Synonym
- 4-tert-Butylbromobenzene Synonym
- 1-tert-Butyl-4-bromobenzene Synonym
- 4-tert-Butylphenyl bromide Synonym
- 4-Bromo-tert-butylbenzene Synonym
- p-tert-Butylphenyl bromide Synonym
- NSC 43038 Synonym
- B 1727 Synonym
- 4-t-Butylbromobenzene Synonym
- 4-Bromo-1-tert-butylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.12 g/mol | CAS Common Chemistry |
| 213.118 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.2028 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Boiling Point | 231.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13Br/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XHCAGOVGSDHHNP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 19 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-tert-butylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.7466000000000026 | RDKit |
| 3.7466 | RDKit | |
| 3.59 | chempirical lib | |
| Molar Refractivity | 52.842000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 212.020062516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 213.12 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13Br.
