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Chlorphenesin Carbamate
CAS: 886-74-8 | C10H12ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
886-74-8
Molecular Formula:
C10H12ClNO4
Molecular Mass:
245.66 g/mol
Names and Synonyms:
Chlorphenesin Carbamate
1,2-Propanediol, 3-(4-chlorophenoxy)-, 1-carbamate
1,2-Propanediol, 3-(p-chlorophenoxy)-, 1-carbamate
Carbamic acid, 3-(p-chlorophenoxy)-2-hydroxypropyl ester
U-19,646
3-(p-Chlorophenoxy)-2-hydroxypropyl carbamate
3-[p-Chlorophenoxy]-1,2-propanediol-1-carbamate
Chlorphenesin carbamate
Maolate
3-(4-Chlorophenoxy)-2-hydroxypropyl carbamate
Rinlaxer
U 19646
NSC 82943
Rhnesicn
Identifiers:
SMILES:
N=C(O)OCC(O)COc1ccc(Cl)cc1
InChI:
InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)
Key Properties
Melting Point
89-91 °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 | 245.66 g/mol | CAS Common Chemistry |
| 245.662 g/mol | RDKit | |
| 245.045485544 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(O)COC1=CC=C(Cl)C=C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=SKPLBLUECSEIFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-91 °C | CAS Common Chemistry |
| Name | Chlorphenesin carbamate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.77000000000001 Ų | RDKit |
| LogP | 1.5890699999999995 | RDKit |
| Molar Refractivity | 59.26130000000003 | RDKit |
