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Cyclanilide
CAS: 113136-77-9 | C11H9Cl2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
113136-77-9
Molecular Formula:
C11H9Cl2NO3
Molecular Mass:
274.10 g/mol
Names and Synonyms:
Cyclanilide
Cyclopropanecarboxylic acid, 1-[[(2,4-dichlorophenyl)amino]carbonyl]-
1-[[(2,4-Dichlorophenyl)amino]carbonyl]cyclopropanecarboxylic acid
Cyclanilide
RPA 90946
1-[(2,4-Dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
1-((2,4-Dichlorophenyl)carbamoyl)cyclopropanecarboxylicacid
Identifiers:
SMILES:
O=C(O)C1(C(O)=Nc2ccc(Cl)cc2Cl)CC1
InChI:
InChI=1S/C11H9Cl2NO3/c12-6-1-2-8(7(13)5-6)14-9(15)11(3-4-11)10(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17)
Key Properties
Melting Point
195.5 °C
CAS Common Chemistry
Density
1.4691-1.4820 g/cm3 @ Temp: 20 °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 | 274.10 g/mol | CAS Common Chemistry |
| 274.10300000000007 g/mol | RDKit | |
| 272.995948508 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(C(=O)NC2=CC=C(Cl)C=C2Cl)CC1 | CAS Common Chemistry |
| Density | 1.4691-1.4820 g/cm3 @ Temp: 20 °C | CAS Common Chemistry |
| InChI | InChI=1S/C11H9Cl2NO3/c12-6-1-2-8(7(13)5-6)14-9(15)11(3-4-11)10(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=GLWWLNJJJCTFMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195.5 °C | CAS Common Chemistry |
| Name | Cyclanilide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 3.446200000000002 | RDKit |
| Molar Refractivity | 65.48860000000002 | RDKit |
