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Xylylcarb
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
Names and Synonyms:
Xylylcarb
Phenol, 3,4-dimethyl-, 1-(N-methylcarbamate)
Carbamic acid, methyl-, 3,4-xylyl ester
Phenol, 3,4-dimethyl-, methylcarbamate
3,4-Xylenol, methylcarbamate
V 17004
Meobal
3,4-Dimethylphenyl N-methylcarbamate
3,4-Xylyl N-methylcarbamate
3,4-Dimethylphenyl methylcarbamate
MPMC
3,4-Xylyl methylcarbamate
S 1042
Xylylcarb
Identifiers:
SMILES:
CN=C(O)Oc1ccc(C)c(C)c1
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)
Key Properties
Boiling Point
126 °C
CAS Common Chemistry
Melting Point
79.5 °C
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 | 179.22 g/mol | CAS Common Chemistry |
| 179.21899999999997 g/mol | RDKit | |
| 179.094628656 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 |
| LogP | 2.2260400000000002 | RDKit |
| Molar Refractivity | 52.531800000000025 | RDKit |
