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Molecule
Fenhexamid
CAS: 126833-17-8 · C14H17Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 126833-17-8
- Molecular Formula
- C14H17Cl2NO2
- Molecular Mass
- 302.20 g/mol
Identifiers
CAS Registry Number
126833-17-8
SMILES
CC1(C(O)=Nc2ccc(O)c(Cl)c2Cl)CCCCC1
InChI Key
VDLGAVXLJYLFDH-UHFFFAOYSA-N
InChI
InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)
Names and Synonyms
- Fenhexamid Synonym
- Cyclohexanecarboxamide, N-(2,3-dichloro-4-hydroxyphenyl)-1-methyl- Synonym
- N-(2,3-Dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide Synonym
- KBR 2738 Synonym
- Fenhexamid Synonym
- Elevate Synonym
- Teldor Synonym
- Decree Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.20 g/mol | CAS Common Chemistry |
| 302.20100000000014 g/mol | RDKit | |
| 302.201 g/mol | RDKit | |
| 302.195 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(O)C(Cl)=C1Cl)C2(C)CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=VDLGAVXLJYLFDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141 °C | CAS Common Chemistry |
| Name | Fenhexamid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.82000000000001 Ų | RDKit |
| 52.82 Ų | RDKit | |
| LogP | 5.257400000000003 | RDKit |
| 5.2574 | RDKit | |
| Molar Refractivity | 79.04260000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 301.06363414400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 302.20 g/mol. Edit any field — others recompute live.
