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Mecarbam
CAS: 2595-54-2 | C10H20NO5PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2595-54-2
Molecular Formula:
C10H20NO5PS2
Molecular Mass:
329.38 g/mol
Names and Synonyms:
Mecarbam
7-Oxa-5-thia-2-aza-6-phosphanonanoic acid, 6-ethoxy-2-methyl-3-oxo-, ethyl ester, 6-sulfide
Carbamic acid, (mercaptoacetyl)methyl-, ethyl ester, S-ester with O,O-diethyl phosphorodithioate
Carbamic acid, (mercaptoacetyl)methyl-, ethyl ester, O,O-diethyl phosphorodithioate
MS 1053
MS 1143
O,O-Diethyl S-(N-ethoxycarbonyl-N-methylcarbamoylmethyl) phosphorodithioate
O,O-Diethyl S-(N-ethoxycarbonyl-N-methylcarbamoylmethyl) phosphorothiolothionate
Mecarbam
Pestan
Murfotox
TD 72
Pennsalt TD 72
Criotox
Identifiers:
SMILES:
CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC
InChI:
InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3
Key Properties
Boiling Point
144 °C @ Press: 0.02 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.22 g/cm³
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 | 329.38 g/mol | CAS Common Chemistry |
| 329.3800000000001 g/mol | RDKit | |
| 329.05205136999996 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.222 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 144 °C @ Press: 0.02 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)N(C(=O)CSP(=S)(OCC)OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KLGMSAOQDHLCOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Mecarbam | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.07000000000001 Ų | RDKit |
| LogP | 2.6320000000000006 | RDKit |
| Molar Refractivity | 79.78700000000005 | RDKit |
