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Molecule
2,3-Dichloro-4-Methyl-1-Nitro-5-(Trifluoromethyl)Benzene
CAS: 115571-68-1 · C8H4Cl2F3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115571-68-1
- Molecular Formula
- C8H4Cl2F3NO2
- Molecular Mass
- 274.03 g/mol
Identifiers
CAS Registry Number
115571-68-1
SMILES
Cc1c(C(F)(F)F)cc([N+](=O)[O-])c(Cl)c1Cl
InChI Key
CDAGFTHJEWDKIZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H4Cl2F3NO2/c1-3-4(8(11,12)13)2-5(14(15)16)7(10)6(3)9/h2H,1H3
Names and Synonyms
- 2,3-Dichloro-4-Methyl-1-Nitro-5-(Trifluoromethyl)Benzene Systematic Name
- Benzene, 2,3-dichloro-4-methyl-1-nitro-5-(trifluoromethyl)- Synonym
- 2,3-Dichloro-4-methyl-1-nitro-5-(trifluoromethyl)benzene Synonym
- 2,3-Dichloro-6-trifluoromethyl-4-nitrotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.03 g/mol | CAS Common Chemistry |
| 274.025 g/mol | RDKit | |
| 274.019 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=C(C(=C(Cl)C1Cl)C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4Cl2F3NO2/c1-3-4(8(11,12)13)2-5(14(15)16)7(10)6(3)9/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CDAGFTHJEWDKIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dichloro-4-methyl-1-nitro-5-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 4.228820000000001 | RDKit |
| 4.2288 | RDKit | |
| Molar Refractivity | 52.85540000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 272.957118388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 274.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4Cl2F3NO2.
