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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 Weight:
154.596 g/mol
Names and Synonyms:
4-Chlorostyrene Oxide
4-Chlorostyrene epoxide
4-Chlorophenyloxirane
(±)-(4-Chlorophenyl)oxirane
(p-Chlorophenyl)oxirane
4-Chlorostyrene oxide
p-Chlorostyrene oxide
2-(4-Chlorophenyl)oxirane
Oxirane, (4-chlorophenyl)-
Benzene, 1-chloro-4-(epoxyethyl)-
Oxirane, 2-(4-chlorophenyl)-
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
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 | 154.60 g/mol | Legacy Database |
| density | 1.22 g/cm³ | Legacy Database | |
| cas-boiling-point | 108 °C @ Press: 13 Torr | Legacy Database | |
| cas-canonical-smile | ClC1=CC=C(C=C1)C2OC2 | Legacy Database | |
| cas-density | 1.2169 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C8H7ClO/c9-7-3-1-6(2-4-7)8-5-10-8/h1-4,8H,5H2 | Legacy Database | |
| cas-inchi-key | InChIKey=IBWLXNDOMYKTAD-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 4-Chlorostyrene oxide | Legacy Database | |
| LogP | 2.4112999999999998 | RDKit | |
| Molecular | Molecular Weight | 154.596 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.018542524 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 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 | 12.53 Ų | RDKit |
| Molar | Molar Refractivity | 40.14500000000002 | RDKit |
