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Molecule
2,4-Dichloro-3-Ethyl-6-Nitrophenol
CAS: 99817-36-4 · C8H7Cl2NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99817-36-4
- Molecular Formula
- C8H7Cl2NO3
- Molecular Mass
- 236.05 g/mol
Identifiers
CAS Registry Number
99817-36-4
SMILES
CCc1c(Cl)cc([N+](=O)[O-])c(O)c1Cl
InChI Key
YTVCECQSAPGJBB-UHFFFAOYSA-N
InChI
InChI=1S/C8H7Cl2NO3/c1-2-4-5(9)3-6(11(13)14)8(12)7(4)10/h3,12H,2H2,1H3
Names and Synonyms
- 2,4-Dichloro-3-Ethyl-6-Nitrophenol Synonym
- Phenol, 2,4-dichloro-3-ethyl-6-nitro- Synonym
- 2,4-Dichloro-3-ethyl-6-nitrophenol Synonym
- 2-Nitro-4,6-dichloro-5-ethylphenol Synonym
- 5-Ethyl-4,6-dichloro-2-nitrophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.05 g/mol | CAS Common Chemistry |
| 236.05399999999997 g/mol | RDKit | |
| 236.054 g/mol | RDKit | |
| 236.048 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(C(Cl)=C1O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H7Cl2NO3/c1-2-4-5(9)3-6(11(13)14)8(12)7(4)10/h3,12H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YTVCECQSAPGJBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-47 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-3-ethyl-6-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 3.1696000000000013 | RDKit |
| 3.1696 | RDKit | |
| Molar Refractivity | 54.15920000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 234.980298444 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 236.05 g/mol. Edit any field — others recompute live.
