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Molecule
Meobal
CAS: 2425-10-7 · C10H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2425-10-7
- Molecular Formula
- C10H13NO2
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
2425-10-7
SMILES
CN=C(O)Oc1ccc(C)c(C)c1
InChI Key
WCJYTPVNMWIZCG-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)
Names and Synonyms
- Meobal Synonym
- Xylylcarb Synonym
- Phenol, 3,4-dimethyl-, 1-(N-methylcarbamate) Synonym
- Carbamic acid, methyl-, 3,4-xylyl ester Synonym
- Phenol, 3,4-dimethyl-, methylcarbamate Synonym
- 3,4-Xylenol, methylcarbamate Synonym
- V 17004 Synonym
- 3,4-Dimethylphenyl N-methylcarbamate Synonym
- 3,4-Xylyl N-methylcarbamate Synonym
- 3,4-Dimethylphenyl methylcarbamate Synonym
- MPMC Synonym
- 3,4-Xylyl methylcarbamate Synonym
- S 1042 Synonym
- Xylylcarb Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.21899999999997 g/mol | RDKit | |
| 179.219 g/mol | RDKit | |
| Boiling Point | 126 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1=CC=C(C(=C1)C)C)NC | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=WCJYTPVNMWIZCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79.5 °C | CAS Common Chemistry |
| Name | Xylylcarb | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.2260400000000002 | RDKit |
| 2.226 | RDKit | |
| Molar Refractivity | 52.531800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 179.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 179.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO2.
