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Molecule
4-Chlorostyrene Oxide
CAS: 2788-86-5 · C8H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2788-86-5
- Molecular Formula
- C8H7ClO
- Molecular Mass
- 154.60 g/mol
Identifiers
CAS Registry Number
2788-86-5
SMILES
Clc1ccc(C2CO2)cc1
InChI Key
IBWLXNDOMYKTAD-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO/c9-7-3-1-6(2-4-7)8-5-10-8/h1-4,8H,5H2
Names and Synonyms
- 4-Chlorostyrene Oxide Systematic Name
- Oxirane, 2-(4-chlorophenyl)- Synonym
- Benzene, 1-chloro-4-(epoxyethyl)- Synonym
- Oxirane, (4-chlorophenyl)- Synonym
- 2-(4-Chlorophenyl)oxirane Synonym
- p-Chlorostyrene oxide Synonym
- 4-Chlorostyrene oxide Synonym
- (p-Chlorophenyl)oxirane Synonym
- (±)-(4-Chlorophenyl)oxirane Synonym
- 4-Chlorophenyloxirane Synonym
- 4-Chlorostyrene epoxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.60 g/mol | CAS Common Chemistry |
| 154.596 g/mol | RDKit | |
| 154.593 g/mol | chempirical lib | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.2169 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | ClC1=CC=C(C=C1)C2OC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO/c9-7-3-1-6(2-4-7)8-5-10-8/h1-4,8H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IBWLXNDOMYKTAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chlorostyrene oxide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 2.4112999999999998 | RDKit |
| 2.4113 | RDKit | |
| Molar Refractivity | 40.14500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 154.018542524 g/mol | RDKit |
| Boiling Point | 108 °C @ 13 Torr | CAS Common Chemistry |
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 |
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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 = 154.60 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO.
