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Molecule
Isoprocarb
CAS: 2631-40-5 · C11H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2631-40-5
- Molecular Formula
- C11H15NO2
- Molecular Mass
- 193.25 g/mol
Identifiers
CAS Registry Number
2631-40-5
SMILES
CN=C(O)Oc1ccccc1C(C)C
InChI Key
QBSJMKIUCUGGNG-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)
Names and Synonyms
- Isoprocarb Synonym
- Phenol, 2-(1-methylethyl)-, 1-(N-methylcarbamate) Synonym
- Carbamic acid, methyl-, o-cumenyl ester Synonym
- Phenol, 2-(1-methylethyl)-, methylcarbamate Synonym
- PPC 3 Synonym
- OMS 32 Synonym
- Bayer 39,731 Synonym
- o-Isopropylphenol methylcarbamate Synonym
- o-Isopropylphenyl N-methylcarbamate Synonym
- 2-Isopropylphenyl N-methylcarbamate Synonym
- BAY 39731 Synonym
- Ro 7-5050 Synonym
- o-Cumenyl N-methylcarbamate Synonym
- Mipcin Synonym
- 2-Isopropylphenyl methylcarbamate Synonym
- o-Cumenyl methylcarbamate Synonym
- o-Isopropylphenyl methylcarbamate Synonym
- Mipcine Synonym
- MIPC Synonym
- Isoprocarb Synonym
- ENT 25670 Synonym
- Etrofolan Synonym
- NSC 191479 Synonym
- Mobucin Synonym
- 2-(Propan-2-yl)phenyl N-methylcarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.25 g/mol | CAS Common Chemistry |
| 193.24599999999998 g/mol | RDKit | |
| 193.246 g/mol | RDKit | |
| Boiling Point | 128-129 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=CC=CC1C(C)C)NC | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=QBSJMKIUCUGGNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C | CAS Common Chemistry |
| Name | Isoprocarb | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
| 41.82 Ų | RDKit | |
| LogP | 2.7326000000000006 | RDKit |
| 2.7326 | RDKit | |
| Molar Refractivity | 57.146800000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 193.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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40
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 = 193.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15NO2.
