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Chlorphenesin
CAS: 104-29-0 | C9H11ClO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
104-29-0
Molecular Formula:
C9H11ClO3
Molecular Mass:
202.64 g/mol
Names and Synonyms:
Chlorphenesin
1,2-Propanediol, 3-(4-chlorophenoxy)-
1,2-Propanediol, 3-(p-chlorophenoxy)-
3-(4-Chlorophenoxy)-1,2-propanediol
Adermykon
p-Chlorophenyl glyceryl ether
p-Chlorophenyl-α-glyceryl ether
Chlorphenesin
Glycerol α-p-chlorophenyl ether
Mycil
3-(p-Chlorophenoxy)propane-1,2-diol
Demykon
Gecophen
p-Chlorphenesin
(±)-Chlorphenesin
(±)-p-Chlorphenesin
Elestab CPN
NSC 6401
1,2-Ethanediol, 1-(4-chlorophenoxy)-
Identifiers:
SMILES:
OCC(O)COc1ccc(Cl)cc1
InChI:
InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2
Key Properties
Melting Point
78 °C
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 | 202.64 g/mol | CAS Common Chemistry |
| 202.63700000000003 g/mol | RDKit | |
| 202.039671892 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(OCC(O)CO)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MXOAEAUPQDYUQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | Chlorphenesin | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 1.072 | RDKit |
| Molar Refractivity | 50.03960000000003 | RDKit |
