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(1-Chloro-1-Methylethyl)Benzene
CAS: 934-53-2 | C9H11Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
934-53-2
Molecular Formula:
C9H11Cl
Molecular Weight:
154.64 g/mol
Names and Synonyms:
(1-Chloro-1-Methylethyl)Benzene
Benzene, (1-chloro-1-methylethyl)-
Cumene, α-chloro-
(1-Chloro-1-methylethyl)benzene
2-Chloro-2-phenylpropane
Chlorodimethylphenylmethane
α-Cumyl chloride
α-Chlorocumene
2-Phenyl-2-propyl chloride
α,α-Dimethylbenzyl chloride
tert-Cumyl chloride
Phenyldimethylcarbinyl chloride
(1-Methyl-1-chloroethyl)benzene
2-Phenyl-2-chloropropane
(2-Chloroprop-2-yl)benzene
(2-Chloropropan-2-yl)benzene
2-Chloropropan-2-ylbenzene
Identifiers:
SMILES:
CC(C)(Cl)c1ccccc1
InChI:
InChI=1S/C9H11Cl/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.64 g/mol | Legacy Database |
| density | 1.04 g/cm³ | Legacy Database | |
| cas-boiling-point | 56-58 °C @ Press: 1.5 Torr | Legacy Database | |
| cas-canonical-smile | ClC(C=1C=CC=CC1)(C)C | Legacy Database | |
| cas-density | 1.04 g/cm3 @ Temp: 18 °C | Legacy Database | |
| cas-inchi | InChI=1S/C9H11Cl/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=KPJKMUJJFXZGAX-UHFFFAOYSA-N | Legacy Database | |
| cas-name | (1-Chloro-1-methylethyl)benzene | Legacy Database | |
| LogP | 3.1605000000000016 | RDKit | |
| Molecular | Molecular Weight | 154.64 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.054928032 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Molar | Molar Refractivity | 45.321000000000026 | RDKit |
