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Propham
CAS: 122-42-9 | C10H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-42-9
Molecular Formula:
C10H13NO2
Molecular Mass:
179.22 g/mol
Names and Synonyms:
Propham
Carbamic acid, N-phenyl-, 1-methylethyl ester
Carbanilic acid, isopropyl ester
Carbamic acid, phenyl-, 1-methylethyl ester
Y 2
Chem-Hoe
IFK
INPC
IPC
Isopropyl carbanilate
Isopropyl phenylcarbamate
O-Isopropyl N-phenylcarbamate
Propham
Tuberit
Profam
Agermin
IPPC
Birgin
Collavin
Tixit
Isopropyl phenylurethane
Tuberite
N-Phenyl-O-isopropylurethane
NSC 2105
Identifiers:
SMILES:
CC(C)OC(O)=Nc1ccccc1
InChI:
InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)
Key Properties
Melting Point
90 °C
CAS Common Chemistry
Density
1.09 g/cm³
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 |
| 179.21900000000002 g/mol | RDKit | |
| 179.094628656 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.09 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC(C)C)NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VXPLXMJHHKHSOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | Propham | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82 Ų | RDKit |
| LogP | 2.6571000000000007 | RDKit |
| Molar Refractivity | 52.38680000000003 | RDKit |
