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Molecule
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
Identifiers
CAS Registry Number
1712-70-5
SMILES
C=C(C)c1ccc(Cl)cc1
InChI Key
WQDGTJOEMPEHHL-UHFFFAOYSA-N
InChI
InChI=1S/C9H9Cl/c1-7(2)8-3-5-9(10)6-4-8/h3-6H,1H2,2H3
Names and Synonyms
- 1-Chloro-4-(1-Methylethenyl)Benzene Systematic Name
- Benzene, 1-chloro-4-(1-methylethenyl)- Synonym
- Styrene, p-chloro-α-methyl- Synonym
- 1-Chloro-4-(1-methylethenyl)benzene Synonym
- p-Chloro-α-methylstyrene Synonym
- 4-Chloro-α-methylstyrene Synonym
- 2-(p-Chlorophenyl)propene Synonym
- 2-(4-Chlorophenyl)propene Synonym
- 1-Chloro-4-isopropenylbenzene Synonym
- p-Chloroisopropenylbenzene Synonym
- α-Methyl-p-chlorostyrene Synonym
- 2-(4-Chlorophenyl)-1-propene Synonym
- α-Methyl-4-chlorostyrene Synonym
- 4-Isopropenylphenyl chloride Synonym
- 1-Chloro-4-(prop-1-en-2-yl)benzene Synonym
- 4-Isopropenyl-1-chlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.62 g/mol | CAS Common Chemistry |
| 152.624 g/mol | RDKit | |
| 152.621 g/mol | chempirical lib | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0750 g/cm3 @ 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 |
| 3.3731 | RDKit | |
| Molar Refractivity | 46.160000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 152.039277968 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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20
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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MW = 152.62 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9Cl.
