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Molecule
(2-Chloropropan-2-yl)benzene
CAS: 934-53-2 · C9H11Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 934-53-2
- Molecular Formula
- C9H11Cl
- Molecular Mass
- 154.64 g/mol
Identifiers
CAS Registry Number
934-53-2
SMILES
CC(C)(Cl)c1ccccc1
InChI Key
KPJKMUJJFXZGAX-UHFFFAOYSA-N
InChI
InChI=1S/C9H11Cl/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3
Names and Synonyms
- (2-Chloropropan-2-yl)benzene Synonym
- (1-Chloro-1-Methylethyl)Benzene Synonym
- Benzene, (1-chloro-1-methylethyl)- Synonym
- Cumene, α-chloro- Synonym
- (1-Chloro-1-methylethyl)benzene Synonym
- 2-Chloro-2-phenylpropane Synonym
- Chlorodimethylphenylmethane Synonym
- α-Cumyl chloride Synonym
- α-Chlorocumene Synonym
- 2-Phenyl-2-propyl chloride Synonym
- α,α-Dimethylbenzyl chloride Synonym
- tert-Cumyl chloride Synonym
- Phenyldimethylcarbinyl chloride Synonym
- (1-Methyl-1-chloroethyl)benzene Synonym
- 2-Phenyl-2-chloropropane Synonym
- (2-Chloroprop-2-yl)benzene Synonym
- 2-Chloropropan-2-ylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.64 g/mol | CAS Common Chemistry |
| 154.637 g/mol | chempirical lib | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.04 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Canonical SMILES | ClC(C=1C=CC=CC1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Cl/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KPJKMUJJFXZGAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (1-Chloro-1-methylethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.1605000000000016 | RDKit |
| 3.1605 | RDKit | |
| 3.01 | chempirical lib | |
| Molar Refractivity | 45.321000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 154.054928032 g/mol | RDKit |
| Boiling Point | 56-58 °C @ 1.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 154.64 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11Cl.
