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1-Chloro-4-(1-Methylethenyl)Benzene
CAS: 1712-70-5 | C9H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1712-70-5
Molecular Formula:
C9H9Cl
Molecular Mass:
152.62 g/mol
Names and Synonyms:
1-Chloro-4-(1-Methylethenyl)Benzene
Benzene, 1-chloro-4-(1-methylethenyl)-
Styrene, p-chloro-α-methyl-
1-Chloro-4-(1-methylethenyl)benzene
p-Chloro-α-methylstyrene
4-Chloro-α-methylstyrene
2-(p-Chlorophenyl)propene
2-(4-Chlorophenyl)propene
1-Chloro-4-isopropenylbenzene
p-Chloroisopropenylbenzene
α-Methyl-p-chlorostyrene
2-(4-Chlorophenyl)-1-propene
α-Methyl-4-chlorostyrene
4-Isopropenylphenyl chloride
1-Chloro-4-(prop-1-en-2-yl)benzene
4-Isopropenyl-1-chlorobenzene
Identifiers:
SMILES:
C=C(C)c1ccc(Cl)cc1
InChI:
InChI=1S/C9H9Cl/c1-7(2)8-3-5-9(10)6-4-8/h3-6H,1H2,2H3
Key Properties
Boiling Point
89 °C
CAS Common Chemistry
Density
1.08 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 | 152.62 g/mol | CAS Common Chemistry |
| 152.624 g/mol | RDKit | |
| 152.039277968 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0750 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 89 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1)C(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9Cl/c1-7(2)8-3-5-9(10)6-4-8/h3-6H,1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WQDGTJOEMPEHHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-4-(1-methylethenyl)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 | 3.3731000000000018 | RDKit |
| Molar Refractivity | 46.160000000000025 | RDKit |
