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Molecule
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
Identifiers
CAS Registry Number
113136-77-9
SMILES
O=C(O)C1(C(O)=Nc2ccc(Cl)cc2Cl)CC1
InChI Key
GLWWLNJJJCTFMZ-UHFFFAOYSA-N
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)
Names and Synonyms
- Cyclanilide Common Name
- Cyclopropanecarboxylic acid, 1-[[(2,4-dichlorophenyl)amino]carbonyl]- Synonym
- 1-[[(2,4-Dichlorophenyl)amino]carbonyl]cyclopropanecarboxylic acid Synonym
- Cyclanilide Synonym
- RPA 90946 Synonym
- 1-[(2,4-Dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid Synonym
- 1-((2,4-Dichlorophenyl)carbamoyl)cyclopropanecarboxylicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.10 g/mol | CAS Common Chemistry |
| 274.10300000000007 g/mol | RDKit | |
| 274.103 g/mol | RDKit | |
| 274.097 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1(C(=O)NC2=CC=C(Cl)C=C2Cl)CC1 | 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 |
| 3.4462 | RDKit | |
| Molar Refractivity | 65.48860000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 272.995948508 g/mol | RDKit |
| Density | 1.4691-1.4820 g/cm3 @ 20 °C | CAS Common Chemistry |
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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MW = 274.10 g/mol. Edit any field — others recompute live.
