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4-Tert-Butylbenzyl Chloride
CAS: 19692-45-6 | C11H15Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19692-45-6
Molecular Formula:
C11H15Cl
Molecular Mass:
182.69 g/mol
Names and Synonyms:
4-Tert-Butylbenzyl Chloride
Benzene, 1-(chloromethyl)-4-(1,1-dimethylethyl)-
Toluene, p-tert-butyl-α-chloro-
1-(Chloromethyl)-4-(1,1-dimethylethyl)benzene
4-tert-Butylbenzyl chloride
p-tert-Butylbenzyl chloride
4-(1,1-Dimethylethyl)benzyl chloride
1-Chloromethyl-4-tert-butylbenzene
1-(1,1-Dimethylethyl)-4-chloromethylbenzene
4-t-Butylbenzyl chloride
p-(Chloromethyl)-tert-butylbenzene
1-tert-Butyl-4-(chloromethyl)benzene
Identifiers:
SMILES:
CC(C)(C)c1ccc(CCl)cc1
InChI:
InChI=1S/C11H15Cl/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3
Key Properties
Boiling Point
115 °C @ Press: 16 Torr
CAS Common Chemistry
Melting Point
-18 °C
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 | 182.69 g/mol | CAS Common Chemistry |
| 182.694 g/mol | RDKit | |
| 182.08622816 g/mol | RDKit | |
| Boiling Point | 115 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15Cl/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WAXIFMGAKWIFDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -18 °C | CAS Common Chemistry |
| Name | 4-tert-Butylbenzyl chloride | 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 | 3.7229000000000028 | RDKit |
| Molar Refractivity | 54.69900000000004 | RDKit |
