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Molecule
4-Isopropylbenzyl Chloride
CAS: 2051-18-5 · C10H13Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2051-18-5
- Molecular Formula
- C10H13Cl
- Molecular Mass
- 168.67 g/mol
Identifiers
CAS Registry Number
2051-18-5
SMILES
CC(C)c1ccc(CCl)cc1
InChI Key
CYAKWEQUWJAHLW-UHFFFAOYSA-N
InChI
InChI=1S/C10H13Cl/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3
Names and Synonyms
- 4-Isopropylbenzyl Chloride Synonym
- Benzene, 1-(chloromethyl)-4-(1-methylethyl)- Synonym
- p-Cymene, 7-chloro- Synonym
- 1-(Chloromethyl)-4-(1-methylethyl)benzene Synonym
- 4-Isopropylbenzyl chloride Synonym
- p-Isopropylbenzyl chloride Synonym
- p-(Chloromethyl)cumene Synonym
- 1-(Chloromethyl)-4-isopropylbenzene Synonym
- NSC 33915 Synonym
- 1-(Chloromethyl)-4-propan-2-ylbenzene Synonym
- 1-(Chloromethyl)-4-(propan-2-yl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.67 g/mol | CAS Common Chemistry |
| 168.66699999999997 g/mol | RDKit | |
| 168.667 g/mol | RDKit | |
| 168.664 g/mol | chempirical lib | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.024 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | ClCC1=CC=C(C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13Cl/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CYAKWEQUWJAHLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Isopropylbenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5488000000000026 | RDKit |
| 3.5488 | RDKit | |
| 3.4 | chempirical lib | |
| Molar Refractivity | 50.08800000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 168.070578096 g/mol | RDKit |
| Boiling Point | 120-124 °C @ 26 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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Quick conversion
MW = 168.67 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13Cl.
