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Molecule
1-Chloro-4-(1,1-Dimethylethyl)Benzene
CAS: 3972-56-3 · C10H13Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3972-56-3
- Molecular Formula
- C10H13Cl
- Molecular Mass
- 168.67 g/mol
Identifiers
CAS Registry Number
3972-56-3
SMILES
CC(C)(C)c1ccc(Cl)cc1
InChI Key
XRTANKYQJQXSFP-UHFFFAOYSA-N
InChI
InChI=1S/C10H13Cl/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3
Names and Synonyms
- 1-Chloro-4-(1,1-Dimethylethyl)Benzene Synonym
- Benzene, 1-chloro-4-(1,1-dimethylethyl)- Synonym
- Benzene, 1-tert-butyl-4-chloro- Synonym
- 1-Chloro-4-(1,1-dimethylethyl)benzene Synonym
- p-Chloro-tert-butylbenzene Synonym
- 1-tert-Butyl-4-chlorobenzene Synonym
- p-tert-Butylchlorobenzene Synonym
- 4-tert-Butylchlorobenzene Synonym
- 4-Chloro-tert-butylbenzene Synonym
- 1-Chloro-4-tert-butylbenzene Synonym
- 4-tert-Butylphenyl chloride Synonym
- 4-tert-Butyl-1-chlorobenzene 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 | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0075 g/cm3 @ 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 |
| 3.6375 | RDKit | |
| 3.4 | chempirical lib | |
| Molar Refractivity | 50.15200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 168.070578096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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Quick conversion
MW = 168.67 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13Cl.
