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Molecule
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
Identifiers
CAS Registry Number
2595-54-2
SMILES
CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC
InChI Key
KLGMSAOQDHLCOS-UHFFFAOYSA-N
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
Names and Synonyms
- Mecarbam Synonym
- 7-Oxa-5-thia-2-aza-6-phosphanonanoic acid, 6-ethoxy-2-methyl-3-oxo-, ethyl ester, 6-sulfide Synonym
- Carbamic acid, (mercaptoacetyl)methyl-, ethyl ester, S-ester with O,O-diethyl phosphorodithioate Synonym
- Carbamic acid, (mercaptoacetyl)methyl-, ethyl ester, O,O-diethyl phosphorodithioate Synonym
- MS 1053 Synonym
- MS 1143 Synonym
- O,O-Diethyl S-(N-ethoxycarbonyl-N-methylcarbamoylmethyl) phosphorodithioate Synonym
- O,O-Diethyl S-(N-ethoxycarbonyl-N-methylcarbamoylmethyl) phosphorothiolothionate Synonym
- Mecarbam Synonym
- Pestan Synonym
- Murfotox Synonym
- TD 72 Synonym
- Pennsalt TD 72 Synonym
- Criotox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.38 g/mol | CAS Common Chemistry |
| 329.3800000000001 g/mol | RDKit | |
| 329.366 g/mol | chempirical lib | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.222 g/cm3 @ 20 °C | 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 |
| 65.07 Ų | RDKit | |
| LogP | 2.6320000000000006 | RDKit |
| 2.632 | RDKit | |
| Molar Refractivity | 79.78700000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 329.05205136999996 g/mol | RDKit |
| Boiling Point | 144 °C @ 0.02 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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
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MW = 329.38 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
