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Isoprocarb
CAS: 2631-40-5 | C11H15NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2631-40-5
Molecular Formula:
C11H15NO2
Molecular Mass:
193.25 g/mol
Names and Synonyms:
Isoprocarb
Phenol, 2-(1-methylethyl)-, 1-(N-methylcarbamate)
Carbamic acid, methyl-, o-cumenyl ester
Phenol, 2-(1-methylethyl)-, methylcarbamate
PPC 3
OMS 32
Bayer 39,731
o-Isopropylphenol methylcarbamate
o-Isopropylphenyl N-methylcarbamate
2-Isopropylphenyl N-methylcarbamate
BAY 39731
Ro 7-5050
o-Cumenyl N-methylcarbamate
Mipcin
2-Isopropylphenyl methylcarbamate
o-Cumenyl methylcarbamate
o-Isopropylphenyl methylcarbamate
Mipcine
MIPC
Isoprocarb
ENT 25670
Etrofolan
NSC 191479
Mobucin
2-(Propan-2-yl)phenyl N-methylcarbamate
Identifiers:
SMILES:
CN=C(O)Oc1ccccc1C(C)C
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)
Key Properties
Boiling Point
128-129 °C
CAS Common Chemistry
Melting Point
94 °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 | 193.25 g/mol | CAS Common Chemistry |
| 193.24599999999998 g/mol | RDKit | |
| 193.11027872 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 |
| LogP | 2.7326000000000006 | RDKit |
| Molar Refractivity | 57.146800000000034 | RDKit |
