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4-Tert-Butylbenzyl Bromide
CAS: 18880-00-7 | C11H15Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18880-00-7
Molecular Formula:
C11H15Br
Molecular Mass:
227.14 g/mol
Names and Synonyms:
4-Tert-Butylbenzyl Bromide
Benzene, 1-(bromomethyl)-4-(1,1-dimethylethyl)-
Toluene, α-bromo-p-tert-butyl-
1-(Bromomethyl)-4-(1,1-dimethylethyl)benzene
p-tert-Butylbenzyl bromide
4-tert-Butylbenzyl bromide
4-(1,1-Dimethylethyl)benzyl bromide
α-Bromo-p-tert-butyltoluene
4-tert-Butylphenylmethyl bromide
1-Bromomethyl-4-tert-butylbenzene
Bromo(4-tert-butylphenyl)methane
NSC 186287
1-tert-Butyl-4-(bromomethyl)benzene
4-tert-Butyl-1-bromomethylbenzene
Identifiers:
SMILES:
CC(C)(C)c1ccc(CBr)cc1
InChI:
InChI=1S/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3
Key Properties
Boiling Point
133 °C @ Press: 17 Torr
CAS Common Chemistry
Melting Point
15.2 °C @ Solvent: Ethanol
CAS Common Chemistry
Density
1.23 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 | 227.14 g/mol | CAS Common Chemistry |
| 227.14499999999998 g/mol | RDKit | |
| 226.03571258 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.232 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 133 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZNQSIHCDAGZIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15.2 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-tert-Butylbenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.879000000000003 | RDKit |
| Molar Refractivity | 57.77300000000004 | RDKit |
