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Molecule
Carbamic Acid, N-(4-Methylphenyl)-, Methyl Ester
CAS: 5602-96-0 · C9H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5602-96-0
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
5602-96-0
SMILES
COC(=O)Nc1ccc(C)cc1
InChI Key
OKBJVCWRESLMMD-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c1-7-3-5-8(6-4-7)10-9(11)12-2/h3-6H,1-2H3,(H,10,11)
Names and Synonyms
- Carbamic Acid, N-(4-Methylphenyl)-, Methyl Ester Synonym
- Methyl N-(4-methylphenyl)carbamate Synonym
- Carbamic acid, N-(4-methylphenyl)-, methyl ester Synonym
- Carbamic acid, (4-methylphenyl)-, methyl ester Synonym
- Carbanilic acid, p-methyl-, methyl ester Synonym
- Methyl p-tolylcarbamate Synonym
- Methyl (4-methylphenyl)carbamate Synonym
- Methyl N-p-tolylcarbamate Synonym
- Methyl p-methylcarbanilate Synonym
- Methyl (p-methylphenyl)carbamate 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 | |
| Canonical SMILES | O=C(OC)NC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-7-3-5-8(6-4-7)10-9(11)12-2/h3-6H,1-2H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=OKBJVCWRESLMMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-45 °C | CAS Common Chemistry |
| Name | Carbamic acid, N-(4-methylphenyl)-, methyl ester | 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 | 38.33 Ų | RDKit |
| LogP | 2.1733199999999995 | RDKit |
| 2.1733 | RDKit | |
| Molar Refractivity | 47.20670000000002 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
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
