Back to Search
Molecule
Chlorphenesin
CAS: 104-29-0 · C9H11ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104-29-0
- Molecular Formula
- C9H11ClO3
- Molecular Mass
- 202.64 g/mol
Identifiers
CAS Registry Number
104-29-0
SMILES
OCC(O)COc1ccc(Cl)cc1
InChI Key
MXOAEAUPQDYUQM-UHFFFAOYSA-N
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
Names and Synonyms
- Chlorphenesin Common Name
- 1,2-Propanediol, 3-(4-chlorophenoxy)- Synonym
- 1,2-Propanediol, 3-(p-chlorophenoxy)- Synonym
- 3-(4-Chlorophenoxy)-1,2-propanediol Synonym
- Adermykon Synonym
- p-Chlorophenyl glyceryl ether Synonym
- p-Chlorophenyl-α-glyceryl ether Synonym
- Chlorphenesin Synonym
- Glycerol α-p-chlorophenyl ether Synonym
- Mycil Synonym
- 3-(p-Chlorophenoxy)propane-1,2-diol Synonym
- Demykon Synonym
- Gecophen Synonym
- p-Chlorphenesin Synonym
- (±)-Chlorphenesin Synonym
- (±)-p-Chlorphenesin Synonym
- Elestab CPN Synonym
- NSC 6401 Synonym
- 1,2-Ethanediol, 1-(4-chlorophenoxy)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.64 g/mol | CAS Common Chemistry |
| 202.63700000000003 g/mol | RDKit | |
| 202.637 g/mol | RDKit | |
| 202.634 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 202.039671892 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 202.64 g/mol. Edit any field — others recompute live.
