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Molecule
Metolcarb
CAS: 1129-41-5 · C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1129-41-5
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
1129-41-5
SMILES
CN=C(O)Oc1cccc(C)c1
InChI Key
VOEYXMAFNDNNED-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)
Names and Synonyms
- Metolcarb Common Name
- Carbamic acid, N-methyl-, 3-methylphenyl ester Synonym
- Carbamic acid, methyl-, m-tolyl ester Synonym
- Carbamic acid, methyl-, 3-methylphenyl ester Synonym
- m-Cresyl methylcarbamate Synonym
- m-Tolyl methylcarbamate Synonym
- DRC 3341 Synonym
- Tsumacide Synonym
- MTMC Synonym
- 3-Methylphenyl methylcarbamate Synonym
- 3-Tolyl methylcarbamate Synonym
- m-Cresyl N-methylcarbamate Synonym
- m-Methylphenyl methylcarbamate Synonym
- Metacrate Synonym
- S 1065 Synonym
- Tsumaunka Synonym
- m-Methylphenyl N-methylcarbamate Synonym
- Metolcarb Synonym
- NSC 91193 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.192 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Metolcarb | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1=CC=CC(=C1)C)NC | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=VOEYXMAFNDNNED-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-77 °C | CAS Common Chemistry |
| Name | Metolcarb | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
| 41.82 Ų | RDKit | |
| LogP | 1.91762 | RDKit |
| 1.9176 | RDKit | |
| Molar Refractivity | 47.79480000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 165.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| 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 = 165.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
