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Molecule
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
Identifiers
CAS Registry Number
122-42-9
SMILES
CC(C)OC(O)=Nc1ccccc1
InChI Key
VXPLXMJHHKHSOA-UHFFFAOYSA-N
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)
Names and Synonyms
- Propham Synonym
- Carbamic acid, N-phenyl-, 1-methylethyl ester Synonym
- Carbanilic acid, isopropyl ester Synonym
- Carbamic acid, phenyl-, 1-methylethyl ester Synonym
- Y 2 Synonym
- Chem-Hoe Synonym
- IFK Synonym
- INPC Synonym
- IPC Synonym
- Isopropyl carbanilate Synonym
- Isopropyl phenylcarbamate Synonym
- O-Isopropyl N-phenylcarbamate Synonym
- Propham Synonym
- Tuberit Synonym
- Profam Synonym
- Agermin Synonym
- IPPC Synonym
- Birgin Synonym
- Collavin Synonym
- Tixit Synonym
- Isopropyl phenylurethane Synonym
- Tuberite Synonym
- N-Phenyl-O-isopropylurethane Synonym
- NSC 2105 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.21900000000002 g/mol | RDKit | |
| 179.219 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.09 g/cm3 @ 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 |
| 2.6571 | RDKit | |
| Molar Refractivity | 52.38680000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 179.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 179.22 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO2.
