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4-Chlorostyrene Oxide
CAS: 2788-86-5 | C8H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2788-86-5
Molecular Formula:
C8H7ClO
Molecular Mass:
154.60 g/mol
Names and Synonyms:
4-Chlorostyrene Oxide
Oxirane, 2-(4-chlorophenyl)-
Benzene, 1-chloro-4-(epoxyethyl)-
Oxirane, (4-chlorophenyl)-
2-(4-Chlorophenyl)oxirane
p-Chlorostyrene oxide
4-Chlorostyrene oxide
(p-Chlorophenyl)oxirane
(±)-(4-Chlorophenyl)oxirane
4-Chlorophenyloxirane
4-Chlorostyrene epoxide
Identifiers:
SMILES:
Clc1ccc(C2CO2)cc1
InChI:
InChI=1S/C8H7ClO/c9-7-3-1-6(2-4-7)8-5-10-8/h1-4,8H,5H2
Key Properties
Boiling Point
108 °C @ Press: 13 Torr
CAS Common Chemistry
Density
1.22 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 | 154.60 g/mol | CAS Common Chemistry |
| 154.596 g/mol | RDKit | |
| 154.018542524 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.2169 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 108 °C @ Press: 13 Torr | 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 |
| Molar Refractivity | 40.14500000000002 | RDKit |
