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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
Names and Synonyms:
1-Bromo-4-Tert-Butylbenzene
Benzene, 1-bromo-4-(1,1-dimethylethyl)-
Benzene, 1-bromo-4-tert-butyl-
1-Bromo-4-(1,1-dimethylethyl)benzene
p-tert-Butylbromobenzene
1-Bromo-4-tert-butylbenzene
p-Bromo-tert-butylbenzene
4-tert-Butyl-1-bromobenzene
1-Bromo-4-t-butylbenzene
4-tert-Butylbromobenzene
1-tert-Butyl-4-bromobenzene
4-tert-Butylphenyl bromide
4-Bromo-tert-butylbenzene
p-tert-Butylphenyl bromide
NSC 43038
B 1727
4-t-Butylbromobenzene
4-Bromo-1-tert-butylbenzene
Identifiers:
SMILES:
CC(C)(C)c1ccc(Br)cc1
InChI:
InChI=1S/C10H13Br/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3
Key Properties
Boiling Point
231.5 °C
CAS Common Chemistry
Melting Point
19 °C
CAS Common Chemistry
Density
1.20 g/cm³
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 | 213.12 g/mol | CAS Common Chemistry |
| 213.118 g/mol | RDKit | |
| 212.020062516 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.2028 g/cm3 @ Temp: 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 |
| Molar Refractivity | 52.842000000000034 | RDKit |
