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Molecule
Pentamethylbenzyl Chloride
CAS: 484-65-1 · C12H17Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 484-65-1
- Molecular Formula
- C12H17Cl
- Molecular Mass
- 196.72 g/mol
Identifiers
CAS Registry Number
484-65-1
SMILES
Cc1c(C)c(C)c(CCl)c(C)c1C
InChI Key
CXUAEBDTJFKMBV-UHFFFAOYSA-N
InChI
InChI=1S/C12H17Cl/c1-7-8(2)10(4)12(6-13)11(5)9(7)3/h6H2,1-5H3
Names and Synonyms
- Pentamethylbenzyl Chloride Synonym
- Benzene, 1-(chloromethyl)-2,3,4,5,6-pentamethyl- Synonym
- Benzene, (chloromethyl)pentamethyl- Synonym
- 1-(Chloromethyl)-2,3,4,5,6-pentamethylbenzene Synonym
- (Chloromethyl)pentamethylbenzene Synonym
- Pentamethylbenzyl chloride Synonym
- 2,3,4,5,6-Pentamethylbenzyl chloride Synonym
- NSC 98359 Synonym
- Pentamethyl(chloromethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.72 g/mol | CAS Common Chemistry |
| 196.72099999999998 g/mol | RDKit | |
| 196.721 g/mol | RDKit | |
| 196.718 g/mol | chempirical lib | |
| 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 |
| 3.9675 | RDKit | |
| 4.18 | chempirical lib | |
| Molar Refractivity | 59.68400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 196.101878224 g/mol | RDKit |
| Boiling Point | 148 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 196.72 g/mol. Edit any field — others recompute live.
