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Molecule
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
Identifiers
CAS Registry Number
19692-45-6
SMILES
CC(C)(C)c1ccc(CCl)cc1
InChI Key
WAXIFMGAKWIFDQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H15Cl/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3
Names and Synonyms
- 4-Tert-Butylbenzyl Chloride Systematic Name
- Benzene, 1-(chloromethyl)-4-(1,1-dimethylethyl)- Synonym
- Toluene, p-tert-butyl-α-chloro- Synonym
- 1-(Chloromethyl)-4-(1,1-dimethylethyl)benzene Synonym
- 4-tert-Butylbenzyl chloride Synonym
- p-tert-Butylbenzyl chloride Synonym
- 4-(1,1-Dimethylethyl)benzyl chloride Synonym
- 1-Chloromethyl-4-tert-butylbenzene Synonym
- 1-(1,1-Dimethylethyl)-4-chloromethylbenzene Synonym
- 4-t-Butylbenzyl chloride Synonym
- p-(Chloromethyl)-tert-butylbenzene Synonym
- 1-tert-Butyl-4-(chloromethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.69 g/mol | CAS Common Chemistry |
| 182.694 g/mol | RDKit | |
| 182.691 g/mol | chempirical lib | |
| 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 |
| 3.7229 | RDKit | |
| 3.79 | chempirical lib | |
| Molar Refractivity | 54.69900000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 182.08622816 g/mol | RDKit |
| Boiling Point | 115 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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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MW = 182.69 g/mol. Edit any field — others recompute live.
