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Pentamethylbenzyl Chloride
CAS: 484-65-1 | C12H17Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
484-65-1
Molecular Formula:
C12H17Cl
Molecular Mass:
196.72 g/mol
Names and Synonyms:
Pentamethylbenzyl Chloride
Benzene, 1-(chloromethyl)-2,3,4,5,6-pentamethyl-
Benzene, (chloromethyl)pentamethyl-
1-(Chloromethyl)-2,3,4,5,6-pentamethylbenzene
(Chloromethyl)pentamethylbenzene
Pentamethylbenzyl chloride
2,3,4,5,6-Pentamethylbenzyl chloride
NSC 98359
Pentamethyl(chloromethyl)benzene
Identifiers:
SMILES:
Cc1c(C)c(C)c(CCl)c(C)c1C
InChI:
InChI=1S/C12H17Cl/c1-7-8(2)10(4)12(6-13)11(5)9(7)3/h6H2,1-5H3
Key Properties
Boiling Point
148 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
82-84 °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 | 196.72 g/mol | CAS Common Chemistry |
| 196.72099999999998 g/mol | RDKit | |
| 196.101878224 g/mol | RDKit | |
| Boiling Point | 148 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCC=1C(=C(C(=C(C1C)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H17Cl/c1-7-8(2)10(4)12(6-13)11(5)9(7)3/h6H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CXUAEBDTJFKMBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-84 °C | CAS Common Chemistry |
| Name | Pentamethylbenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.967500000000003 | RDKit |
| Molar Refractivity | 59.68400000000003 | RDKit |
