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Molecule
Chlorphenesin Carbamate
CAS: 886-74-8 · C10H12ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 886-74-8
- Molecular Formula
- C10H12ClNO4
- Molecular Mass
- 245.66 g/mol
Identifiers
CAS Registry Number
886-74-8
SMILES
N=C(O)OCC(O)COc1ccc(Cl)cc1
InChI Key
SKPLBLUECSEIFO-UHFFFAOYSA-N
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)
Names and Synonyms
- Chlorphenesin Carbamate Common Name
- 1,2-Propanediol, 3-(4-chlorophenoxy)-, 1-carbamate Synonym
- 1,2-Propanediol, 3-(p-chlorophenoxy)-, 1-carbamate Synonym
- Carbamic acid, 3-(p-chlorophenoxy)-2-hydroxypropyl ester Synonym
- U-19,646 Synonym
- 3-(p-Chlorophenoxy)-2-hydroxypropyl carbamate Synonym
- 3-[p-Chlorophenoxy]-1,2-propanediol-1-carbamate Synonym
- Chlorphenesin carbamate Synonym
- Maolate Synonym
- 3-(4-Chlorophenoxy)-2-hydroxypropyl carbamate Synonym
- Rinlaxer Synonym
- U 19646 Synonym
- NSC 82943 Synonym
- Rhnesicn Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.66 g/mol | CAS Common Chemistry |
| 245.662 g/mol | RDKit | |
| 245.659 g/mol | chempirical lib | |
| 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 |
| 82.77 Ų | RDKit | |
| LogP | 1.5890699999999995 | RDKit |
| 1.5891 | RDKit | |
| 1.58 | chempirical lib | |
| Molar Refractivity | 59.26130000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 245.045485544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 245.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12ClNO4.
