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1-Chloro-4-(1,1-Dimethylethyl)Benzene
CAS: 3972-56-3 | C10H13Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3972-56-3
Molecular Formula:
C10H13Cl
Molecular Mass:
168.67 g/mol
Names and Synonyms:
1-Chloro-4-(1,1-Dimethylethyl)Benzene
Benzene, 1-chloro-4-(1,1-dimethylethyl)-
Benzene, 1-tert-butyl-4-chloro-
1-Chloro-4-(1,1-dimethylethyl)benzene
p-Chloro-tert-butylbenzene
1-tert-Butyl-4-chlorobenzene
p-tert-Butylchlorobenzene
4-tert-Butylchlorobenzene
4-Chloro-tert-butylbenzene
1-Chloro-4-tert-butylbenzene
4-tert-Butylphenyl chloride
4-tert-Butyl-1-chlorobenzene
Identifiers:
SMILES:
CC(C)(C)c1ccc(Cl)cc1
InChI:
InChI=1S/C10H13Cl/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3
Key Properties
Boiling Point
213 °C
CAS Common Chemistry
Melting Point
23 °C
CAS Common Chemistry
Density
1.01 g/cm³
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 | 168.67 g/mol | CAS Common Chemistry |
| 168.66699999999997 g/mol | RDKit | |
| 168.070578096 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0075 g/cm3 @ Temp: 18.5 °C | CAS Common Chemistry | |
| Boiling Point | 213 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13Cl/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XRTANKYQJQXSFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 23 °C | CAS Common Chemistry |
| Name | 1-Chloro-4-(1,1-dimethylethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.637500000000003 | RDKit |
| Molar Refractivity | 50.15200000000004 | RDKit |
